(1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane;(2R)-1-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(2R)-1-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(3S)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(3R)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-imidazole;3-methyl-3-[(2-methylpropan-2-yl)oxymethyl]oxetane;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrazole;(2-methylpropan-2-yl)oxymethylbenzene;(2-methylpropan-2-yl)oxymethylcyclopropane;3-[(2-methylpropan-2-yl)oxymethyl]oxolane;4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-4-[(2-methylpropan-2-yl)oxymethyl]piperidin-2-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;4-[(2-methylpropan-2-yl)oxymethyl]-2H-pyrrole;(2R)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;3-[(2-methylpropan-2-yl)oxy]-1-propylazetidine

C199H370F6N16O23 — CID 160672745

IUPAC(1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane;(2R)-1-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(2R)-1-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(3S)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(3R)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-imidazole;3-methyl-3-[(2-methylpropan-2-yl)oxymethyl]oxetane;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrazole;(2-methylpropan-2-yl)oxymethylbenzene;(2-methylpropan-2-yl)oxymethylcyclopropane;3-[(2-methylpropan-2-yl)oxymethyl]oxolane;4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-4-[(2-methylpropan-2-yl)oxymethyl]piperidin-2-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;4-[(2-methylpropan-2-yl)oxymethyl]-2H-pyrrole;(2R)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;3-[(2-methylpropan-2-yl)oxy]-1-propylazetidine
SMILESC=C1CC[C@@H](COC(C)(C)C)C1.C=C1CC[C@H](COC(C)(C)C)C1.C=C1C[C@@H](COC(C)(C)C)CCN1.C=C1C[C@@H](COC(C)(C)C)CN1.C=C1C[C@H](COC(C)(C)C)CN1.CC(C)(C)OCC1=CCN=C1.CC(C)(C)OCC1CC1.CC(C)(C)OCC1CCNCC1.CC(C)(C)OCC1CCOC1.CC(C)(C)OC[C@@H]1CCNC(=O)C1.CC(C)(C)OC[C@H]1CCCN1.CC(C)(C)OC[C@H]1CCCN1C(F)F.CC(C)(C)OC[C@H]1CCCN1CC(F)F.CC(C)(C)OC[C@H]1C[C@@H]2C[C@@H]2N1CC(F)F.CC(C)(C)OCc1ccccc1.CC(C)(C)OCc1cccnc1.CC1(COC(C)(C)C)COC1.CCCN1CC(OC(C)(C)C)C1.Cc1ncc(COC(C)(C)C)[nH]1.Cn1cc(COC(C)(C)C)cn1
InChIInChI=1S/C12H21F2NO.C11H21F2NO.C11H21NO.2C11H20O.C11H16O.C10H19F2NO.C10H19NO2.2C10H19NO.C10H21NO.C10H15NO.C10H21NO.2C9H16N2O.C9H15NO.C9H19NO.2C9H18O2.C8H16O/c1-12(2,3)16-7-9-4-8-5-10(8)15(9)6-11(13)14;1-11(2,3)15-8-9-5-4-6-14(9)7-10(12)13;1-9-7-10(5-6-12-9)8-13-11(2,3)4;2*1-9-5-6-10(7-9)8-12-11(2,3)4;1-11(2,3)12-9-10-7-5-4-6-8-10;1-10(2,3)14-7-8-5-4-6-13(8)9(11)12;1-10(2,3)13-7-8-4-5-11-9(12)6-8;2*1-8-5-9(6-11-8)7-12-10(2,3)4;1-10(2,3)12-8-9-4-6-11-7-5-9;1-10(2,3)12-8-9-5-4-6-11-7-9;1-5-6-11-7-9(8-11)12-10(2,3)4;1-9(2,3)12-7-8-5-10-11(4)6-8;1-7-10-5-8(11-7)6-12-9(2,3)4;1-9(2,3)11-7-8-4-5-10-6-8;1-9(2,3)11-7-8-5-4-6-10-8;1-8(2,3)11-7-9(4)5-10-6-9;1-9(2,3)11-7-8-4-5-10-6-8;1-8(2,3)9-6-7-4-5-7/h8-11H,4-7H2,1-3H3;9-10H,4-8H2,1-3H3;10,12H,1,5-8H2,2-4H3;2*10H,1,5-8H2,2-4H3;4-8H,9H2,1-3H3;8-9H,4-7H2,1-3H3;8H,4-7H2,1-3H3,(H,11,12);2*9,11H,1,5-7H2,2-4H3;9,11H,4-8H2,1-3H3;4-7H,8H2,1-3H3;9H,5-8H2,1-4H3;5-6H,7H2,1-4H3;5H,6H2,1-4H3,(H,10,11);4,6H,5,7H2,1-3H3;8,10H,4-7H2,1-3H3;5-7H2,1-4H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3/t8-,9-,10+;9-;3*10-;;2*8-;2*9-;;;;;;;8-;;;/m11010.1110......1.../s1
InChIKeyRNDJAFYMRXGZEA-IXRHMALMSA-N
MW3469.23 g/mol
LogP43.47
Rot. Bonds46

About (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane;(2R)-1-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(2R)-1-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(3S)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(3R)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-imidazole;3-methyl-3-[(2-methylpropan-2-yl)oxymethyl]oxetane;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrazole;(2-methylpropan-2-yl)oxymethylbenzene;(2-methylpropan-2-yl)oxymethylcyclopropane;3-[(2-methylpropan-2-yl)oxymethyl]oxolane;4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-4-[(2-methylpropan-2-yl)oxymethyl]piperidin-2-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;4-[(2-methylpropan-2-yl)oxymethyl]-2H-pyrrole;(2R)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;3-[(2-methylpropan-2-yl)oxy]-1-propylazetidine

(1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane;(2R)-1-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(2R)-1-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(3S)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(3R)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-imidazole;3-methyl-3-[(2-methylpropan-2-yl)oxymethyl]oxetane;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrazole;(2-methylpropan-2-yl)oxymethylbenzene;(2-methylpropan-2-yl)oxymethylcyclopropane;3-[(2-methylpropan-2-yl)oxymethyl]oxolane;4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-4-[(2-methylpropan-2-yl)oxymethyl]piperidin-2-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;4-[(2-methylpropan-2-yl)oxymethyl]-2H-pyrrole;(2R)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;3-[(2-methylpropan-2-yl)oxy]-1-propylazetidine (PubChem CID 160672745) has the molecular formula C199H370F6N16O23 and a molecular weight of 3469.23 g/mol. Its IUPAC name is (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane;(2R)-1-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(2R)-1-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(3S)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(3R)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-imidazole;3-methyl-3-[(2-methylpropan-2-yl)oxymethyl]oxetane;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrazole;(2-methylpropan-2-yl)oxymethylbenzene;(2-methylpropan-2-yl)oxymethylcyclopropane;3-[(2-methylpropan-2-yl)oxymethyl]oxolane;4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-4-[(2-methylpropan-2-yl)oxymethyl]piperidin-2-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;4-[(2-methylpropan-2-yl)oxymethyl]-2H-pyrrole;(2R)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;3-[(2-methylpropan-2-yl)oxy]-1-propylazetidine.

Molecular Properties

Compound Name(1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane;(2R)-1-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(2R)-1-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(3S)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(3R)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-imidazole;3-methyl-3-[(2-methylpropan-2-yl)oxymethyl]oxetane;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrazole;(2-methylpropan-2-yl)oxymethylbenzene;(2-methylpropan-2-yl)oxymethylcyclopropane;3-[(2-methylpropan-2-yl)oxymethyl]oxolane;4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-4-[(2-methylpropan-2-yl)oxymethyl]piperidin-2-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;4-[(2-methylpropan-2-yl)oxymethyl]-2H-pyrrole;(2R)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;3-[(2-methylpropan-2-yl)oxy]-1-propylazetidine
PubChem CID160672745
Molecular FormulaC199H370F6N16O23
Molecular Weight3469.23 g/mol
Exact Mass3466.82
IUPAC Name(1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane;(2R)-1-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(2R)-1-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(3S)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(3R)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-imidazole;3-methyl-3-[(2-methylpropan-2-yl)oxymethyl]oxetane;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrazole;(2-methylpropan-2-yl)oxymethylbenzene;(2-methylpropan-2-yl)oxymethylcyclopropane;3-[(2-methylpropan-2-yl)oxymethyl]oxolane;4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-4-[(2-methylpropan-2-yl)oxymethyl]piperidin-2-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;4-[(2-methylpropan-2-yl)oxymethyl]-2H-pyrrole;(2R)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;3-[(2-methylpropan-2-yl)oxy]-1-propylazetidine
SMILESC=C1CC[C@@H](COC(C)(C)C)C1.C=C1CC[C@H](COC(C)(C)C)C1.C=C1C[C@@H](COC(C)(C)C)CCN1.C=C1C[C@@H](COC(C)(C)C)CN1.C=C1C[C@H](COC(C)(C)C)CN1.CC(C)(C)OCC1=CCN=C1.CC(C)(C)OCC1CC1.CC(C)(C)OCC1CCNCC1.CC(C)(C)OCC1CCOC1.CC(C)(C)OC[C@@H]1CCNC(=O)C1.CC(C)(C)OC[C@H]1CCCN1.CC(C)(C)OC[C@H]1CCCN1C(F)F.CC(C)(C)OC[C@H]1CCCN1CC(F)F.CC(C)(C)OC[C@H]1C[C@@H]2C[C@@H]2N1CC(F)F.CC(C)(C)OCc1ccccc1.CC(C)(C)OCc1cccnc1.CC1(COC(C)(C)C)COC1.CCCN1CC(OC(C)(C)C)C1.Cc1ncc(COC(C)(C)C)[nH]1.Cn1cc(COC(C)(C)C)cn1
InChIInChI=1S/C12H21F2NO.C11H21F2NO.C11H21NO.2C11H20O.C11H16O.C10H19F2NO.C10H19NO2.2C10H19NO.C10H21NO.C10H15NO.C10H21NO.2C9H16N2O.C9H15NO.C9H19NO.2C9H18O2.C8H16O/c1-12(2,3)16-7-9-4-8-5-10(8)15(9)6-11(13)14;1-11(2,3)15-8-9-5-4-6-14(9)7-10(12)13;1-9-7-10(5-6-12-9)8-13-11(2,3)4;2*1-9-5-6-10(7-9)8-12-11(2,3)4;1-11(2,3)12-9-10-7-5-4-6-8-10;1-10(2,3)14-7-8-5-4-6-13(8)9(11)12;1-10(2,3)13-7-8-4-5-11-9(12)6-8;2*1-8-5-9(6-11-8)7-12-10(2,3)4;1-10(2,3)12-8-9-4-6-11-7-5-9;1-10(2,3)12-8-9-5-4-6-11-7-9;1-5-6-11-7-9(8-11)12-10(2,3)4;1-9(2,3)12-7-8-5-10-11(4)6-8;1-7-10-5-8(11-7)6-12-9(2,3)4;1-9(2,3)11-7-8-4-5-10-6-8;1-9(2,3)11-7-8-5-4-6-10-8;1-8(2,3)11-7-9(4)5-10-6-9;1-9(2,3)11-7-8-4-5-10-6-8;1-8(2,3)9-6-7-4-5-7/h8-11H,4-7H2,1-3H3;9-10H,4-8H2,1-3H3;10,12H,1,5-8H2,2-4H3;2*10H,1,5-8H2,2-4H3;4-8H,9H2,1-3H3;8-9H,4-7H2,1-3H3;8H,4-7H2,1-3H3,(H,11,12);2*9,11H,1,5-7H2,2-4H3;9,11H,4-8H2,1-3H3;4-7H,8H2,1-3H3;9H,5-8H2,1-4H3;5-6H,7H2,1-4H3;5H,6H2,1-4H3,(H,10,11);4,6H,5,7H2,1-3H3;8,10H,4-7H2,1-3H3;5-7H2,1-4H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3/t8-,9-,10+;9-;3*10-;;2*8-;2*9-;;;;;;;8-;;;/m11010.1110......1.../s1
InChIKeyRNDJAFYMRXGZEA-IXRHMALMSA-N
XLogP43.47
TPSA377.02 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds46
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003469.23
LogP ≤ 543.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane;(2R)-1-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(2R)-1-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(3S)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(3R)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-imidazole;3-methyl-3-[(2-methylpropan-2-yl)oxymethyl]oxetane;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrazole;(2-methylpropan-2-yl)oxymethylbenzene;(2-methylpropan-2-yl)oxymethylcyclopropane;3-[(2-methylpropan-2-yl)oxymethyl]oxolane;4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-4-[(2-methylpropan-2-yl)oxymethyl]piperidin-2-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;4-[(2-methylpropan-2-yl)oxymethyl]-2H-pyrrole;(2R)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;3-[(2-methylpropan-2-yl)oxy]-1-propylazetidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane;(2R)-1-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(2R)-1-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(3S)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(3R)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-imidazole;3-methyl-3-[(2-methylpropan-2-yl)oxymethyl]oxetane;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrazole;(2-methylpropan-2-yl)oxymethylbenzene;(2-methylpropan-2-yl)oxymethylcyclopropane;3-[(2-methylpropan-2-yl)oxymethyl]oxolane;4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-4-[(2-methylpropan-2-yl)oxymethyl]piperidin-2-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;4-[(2-methylpropan-2-yl)oxymethyl]-2H-pyrrole;(2R)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;3-[(2-methylpropan-2-yl)oxy]-1-propylazetidine?
The IUPAC name of (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane;(2R)-1-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(2R)-1-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(3S)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(3R)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-imidazole;3-methyl-3-[(2-methylpropan-2-yl)oxymethyl]oxetane;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrazole;(2-methylpropan-2-yl)oxymethylbenzene;(2-methylpropan-2-yl)oxymethylcyclopropane;3-[(2-methylpropan-2-yl)oxymethyl]oxolane;4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-4-[(2-methylpropan-2-yl)oxymethyl]piperidin-2-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;4-[(2-methylpropan-2-yl)oxymethyl]-2H-pyrrole;(2R)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;3-[(2-methylpropan-2-yl)oxy]-1-propylazetidine (CID 160672745) is (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane;(2R)-1-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(2R)-1-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(3S)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(3R)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-imidazole;3-methyl-3-[(2-methylpropan-2-yl)oxymethyl]oxetane;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrazole;(2-methylpropan-2-yl)oxymethylbenzene;(2-methylpropan-2-yl)oxymethylcyclopropane;3-[(2-methylpropan-2-yl)oxymethyl]oxolane;4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-4-[(2-methylpropan-2-yl)oxymethyl]piperidin-2-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;4-[(2-methylpropan-2-yl)oxymethyl]-2H-pyrrole;(2R)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;3-[(2-methylpropan-2-yl)oxy]-1-propylazetidine.
What is the SMILES notation for (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane;(2R)-1-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(2R)-1-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(3S)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(3R)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-imidazole;3-methyl-3-[(2-methylpropan-2-yl)oxymethyl]oxetane;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrazole;(2-methylpropan-2-yl)oxymethylbenzene;(2-methylpropan-2-yl)oxymethylcyclopropane;3-[(2-methylpropan-2-yl)oxymethyl]oxolane;4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-4-[(2-methylpropan-2-yl)oxymethyl]piperidin-2-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;4-[(2-methylpropan-2-yl)oxymethyl]-2H-pyrrole;(2R)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;3-[(2-methylpropan-2-yl)oxy]-1-propylazetidine?
The canonical SMILES for (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane;(2R)-1-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(2R)-1-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(3S)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(3R)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-imidazole;3-methyl-3-[(2-methylpropan-2-yl)oxymethyl]oxetane;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrazole;(2-methylpropan-2-yl)oxymethylbenzene;(2-methylpropan-2-yl)oxymethylcyclopropane;3-[(2-methylpropan-2-yl)oxymethyl]oxolane;4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-4-[(2-methylpropan-2-yl)oxymethyl]piperidin-2-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;4-[(2-methylpropan-2-yl)oxymethyl]-2H-pyrrole;(2R)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;3-[(2-methylpropan-2-yl)oxy]-1-propylazetidine is C=C1CC[C@@H](COC(C)(C)C)C1.C=C1CC[C@H](COC(C)(C)C)C1.C=C1C[C@@H](COC(C)(C)C)CCN1.C=C1C[C@@H](COC(C)(C)C)CN1.C=C1C[C@H](COC(C)(C)C)CN1.CC(C)(C)OCC1=CCN=C1.CC(C)(C)OCC1CC1.CC(C)(C)OCC1CCNCC1.CC(C)(C)OCC1CCOC1.CC(C)(C)OC[C@@H]1CCNC(=O)C1.CC(C)(C)OC[C@H]1CCCN1.CC(C)(C)OC[C@H]1CCCN1C(F)F.CC(C)(C)OC[C@H]1CCCN1CC(F)F.CC(C)(C)OC[C@H]1C[C@@H]2C[C@@H]2N1CC(F)F.CC(C)(C)OCc1ccccc1.CC(C)(C)OCc1cccnc1.CC1(COC(C)(C)C)COC1.CCCN1CC(OC(C)(C)C)C1.Cc1ncc(COC(C)(C)C)[nH]1.Cn1cc(COC(C)(C)C)cn1.
What is the InChIKey of (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane;(2R)-1-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(2R)-1-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(3S)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(3R)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-imidazole;3-methyl-3-[(2-methylpropan-2-yl)oxymethyl]oxetane;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrazole;(2-methylpropan-2-yl)oxymethylbenzene;(2-methylpropan-2-yl)oxymethylcyclopropane;3-[(2-methylpropan-2-yl)oxymethyl]oxolane;4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-4-[(2-methylpropan-2-yl)oxymethyl]piperidin-2-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;4-[(2-methylpropan-2-yl)oxymethyl]-2H-pyrrole;(2R)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;3-[(2-methylpropan-2-yl)oxy]-1-propylazetidine?
The InChIKey is RNDJAFYMRXGZEA-IXRHMALMSA-N. The full InChI is InChI=1S/C12H21F2NO.C11H21F2NO.C11H21NO.2C11H20O.C11H16O.C10H19F2NO.C10H19NO2.2C10H19NO.C10H21NO.C10H15NO.C10H21NO.2C9H16N2O.C9H15NO.C9H19NO.2C9H18O2.C8H16O/c1-12(2,3)16-7-9-4-8-5-10(8)15(9)6-11(13)14;1-11(2,3)15-8-9-5-4-6-14(9)7-10(12)13;1-9-7-10(5-6-12-9)8-13-11(2,3)4;2*1-9-5-6-10(7-9)8-12-11(2,3)4;1-11(2,3)12-9-10-7-5-4-6-8-10;1-10(2,3)14-7-8-5-4-6-13(8)9(11)12;1-10(2,3)13-7-8-4-5-11-9(12)6-8;2*1-8-5-9(6-11-8)7-12-10(2,3)4;1-10(2,3)12-8-9-4-6-11-7-5-9;1-10(2,3)12-8-9-5-4-6-11-7-9;1-5-6-11-7-9(8-11)12-10(2,3)4;1-9(2,3)12-7-8-5-10-11(4)6-8;1-7-10-5-8(11-7)6-12-9(2,3)4;1-9(2,3)11-7-8-4-5-10-6-8;1-9(2,3)11-7-8-5-4-6-10-8;1-8(2,3)11-7-9(4)5-10-6-9;1-9(2,3)11-7-8-4-5-10-6-8;1-8(2,3)9-6-7-4-5-7/h8-11H,4-7H2,1-3H3;9-10H,4-8H2,1-3H3;10,12H,1,5-8H2,2-4H3;2*10H,1,5-8H2,2-4H3;4-8H,9H2,1-3H3;8-9H,4-7H2,1-3H3;8H,4-7H2,1-3H3,(H,11,12);2*9,11H,1,5-7H2,2-4H3;9,11H,4-8H2,1-3H3;4-7H,8H2,1-3H3;9H,5-8H2,1-4H3;5-6H,7H2,1-4H3;5H,6H2,1-4H3,(H,10,11);4,6H,5,7H2,1-3H3;8,10H,4-7H2,1-3H3;5-7H2,1-4H3;8H,4-7H2,1-3H3;7H,4-6H2,1-3H3/t8-,9-,10+;9-;3*10-;;2*8-;2*9-;;;;;;;8-;;;/m11010.1110......1.../s1.
What are the key properties of (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane;(2R)-1-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(2R)-1-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(3S)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(3R)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-imidazole;3-methyl-3-[(2-methylpropan-2-yl)oxymethyl]oxetane;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrazole;(2-methylpropan-2-yl)oxymethylbenzene;(2-methylpropan-2-yl)oxymethylcyclopropane;3-[(2-methylpropan-2-yl)oxymethyl]oxolane;4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-4-[(2-methylpropan-2-yl)oxymethyl]piperidin-2-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;4-[(2-methylpropan-2-yl)oxymethyl]-2H-pyrrole;(2R)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;3-[(2-methylpropan-2-yl)oxy]-1-propylazetidine?
(1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane;(2R)-1-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(2R)-1-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(3S)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(3R)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-imidazole;3-methyl-3-[(2-methylpropan-2-yl)oxymethyl]oxetane;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrazole;(2-methylpropan-2-yl)oxymethylbenzene;(2-methylpropan-2-yl)oxymethylcyclopropane;3-[(2-methylpropan-2-yl)oxymethyl]oxolane;4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-4-[(2-methylpropan-2-yl)oxymethyl]piperidin-2-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;4-[(2-methylpropan-2-yl)oxymethyl]-2H-pyrrole;(2R)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;3-[(2-methylpropan-2-yl)oxy]-1-propylazetidine has a molecular weight of 3469.23 g/mol, XLogP of 43.47, 46 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane;(2R)-1-(2,2-difluoroethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(2R)-1-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(3S)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(3R)-1-methylidene-3-[(2-methylpropan-2-yl)oxymethyl]cyclopentane;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;(4S)-2-methylidene-4-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;2-methyl-5-[(2-methylpropan-2-yl)oxymethyl]-1H-imidazole;3-methyl-3-[(2-methylpropan-2-yl)oxymethyl]oxetane;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]pyrazole;(2-methylpropan-2-yl)oxymethylbenzene;(2-methylpropan-2-yl)oxymethylcyclopropane;3-[(2-methylpropan-2-yl)oxymethyl]oxolane;4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(4R)-4-[(2-methylpropan-2-yl)oxymethyl]piperidin-2-one;3-[(2-methylpropan-2-yl)oxymethyl]pyridine;4-[(2-methylpropan-2-yl)oxymethyl]-2H-pyrrole;(2R)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine;3-[(2-methylpropan-2-yl)oxy]-1-propylazetidine is sourced from PubChem (CID 160672745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).