1-bromo-2-fluoroethane;tert-butyl N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]carbamate;tert-butyl N-[1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;bis((3R)-1-(2-fluoroethyl)piperidin-3-amine);1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;dihydrochloride

C89H147BrCl2F7N15O17 — CID 162212279

IUPAC1-bromo-2-fluoroethane;tert-butyl N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]carbamate;tert-butyl N-[1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;bis((3R)-1-(2-fluoroethyl)piperidin-3-amine);1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;dihydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(CCF)C1.CC(C)(C)OC(=O)N[C@@H]1CCCNC1.CC(C)(C)OC(=O)Nc1cccn([C@@H]2CCCN(CCF)C2)c1=O.COC(=O)c1cccn([C@@H]2CCCN(CCF)C2)c1=O.COC(=O)c1cccoc1=O.Cl.Cl.FCCBr.N[C@@H]1CCCN(CCF)C1.N[C@@H]1CCCN(CCF)C1.O=C(O)c1cccn([C@@H]2CCCN(CCF)C2)c1=O
InChIInChI=1S/C17H26FN3O3.C14H19FN2O3.C13H17FN2O3.C12H23FN2O2.C10H20N2O2.2C7H15FN2.C7H6O4.C2H4BrF.2ClH/c1-17(2,3)24-16(23)19-14-7-5-10-21(15(14)22)13-6-4-9-20(12-13)11-8-18;1-20-14(19)12-5-3-8-17(13(12)18)11-4-2-7-16(10-11)9-6-15;14-5-8-15-6-1-3-10(9-15)16-7-2-4-11(12(16)17)13(18)19;1-12(2,3)17-11(16)14-10-5-4-7-15(9-10)8-6-13;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;2*8-3-5-10-4-1-2-7(9)6-10;1-10-6(8)5-3-2-4-11-7(5)9;3-1-2-4;;/h5,7,10,13H,4,6,8-9,11-12H2,1-3H3,(H,19,23);3,5,8,11H,2,4,6-7,9-10H2,1H3;2,4,7,10H,1,3,5-6,8-9H2,(H,18,19);10H,4-9H2,1-3H3,(H,14,16);8,11H,4-7H2,1-3H3,(H,12,13);2*7H,1-6,9H2;2-4H,1H3;1-2H2;2*1H/t13-;11-;2*10-;8-;2*7-;;;;/m1111111..../s1
InChIKeyHMMVCOHZXZCYOP-WALUWYMJSA-N
MW1983.04 g/mol
LogP11.78
Rot. Bonds22

About 1-bromo-2-fluoroethane;tert-butyl N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]carbamate;tert-butyl N-[1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;bis((3R)-1-(2-fluoroethyl)piperidin-3-amine);1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;dihydrochloride

1-bromo-2-fluoroethane;tert-butyl N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]carbamate;tert-butyl N-[1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;bis((3R)-1-(2-fluoroethyl)piperidin-3-amine);1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;dihydrochloride (PubChem CID 162212279) has the molecular formula C89H147BrCl2F7N15O17 and a molecular weight of 1983.04 g/mol. Its IUPAC name is 1-bromo-2-fluoroethane;tert-butyl N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]carbamate;tert-butyl N-[1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;bis((3R)-1-(2-fluoroethyl)piperidin-3-amine);1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Name1-bromo-2-fluoroethane;tert-butyl N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]carbamate;tert-butyl N-[1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;bis((3R)-1-(2-fluoroethyl)piperidin-3-amine);1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;dihydrochloride
PubChem CID162212279
Molecular FormulaC89H147BrCl2F7N15O17
Molecular Weight1983.04 g/mol
Exact Mass1979.95
IUPAC Name1-bromo-2-fluoroethane;tert-butyl N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]carbamate;tert-butyl N-[1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;bis((3R)-1-(2-fluoroethyl)piperidin-3-amine);1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;dihydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(CCF)C1.CC(C)(C)OC(=O)N[C@@H]1CCCNC1.CC(C)(C)OC(=O)Nc1cccn([C@@H]2CCCN(CCF)C2)c1=O.COC(=O)c1cccn([C@@H]2CCCN(CCF)C2)c1=O.COC(=O)c1cccoc1=O.Cl.Cl.FCCBr.N[C@@H]1CCCN(CCF)C1.N[C@@H]1CCCN(CCF)C1.O=C(O)c1cccn([C@@H]2CCCN(CCF)C2)c1=O
InChIInChI=1S/C17H26FN3O3.C14H19FN2O3.C13H17FN2O3.C12H23FN2O2.C10H20N2O2.2C7H15FN2.C7H6O4.C2H4BrF.2ClH/c1-17(2,3)24-16(23)19-14-7-5-10-21(15(14)22)13-6-4-9-20(12-13)11-8-18;1-20-14(19)12-5-3-8-17(13(12)18)11-4-2-7-16(10-11)9-6-15;14-5-8-15-6-1-3-10(9-15)16-7-2-4-11(12(16)17)13(18)19;1-12(2,3)17-11(16)14-10-5-4-7-15(9-10)8-6-13;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;2*8-3-5-10-4-1-2-7(9)6-10;1-10-6(8)5-3-2-4-11-7(5)9;3-1-2-4;;/h5,7,10,13H,4,6,8-9,11-12H2,1-3H3,(H,19,23);3,5,8,11H,2,4,6-7,9-10H2,1H3;2,4,7,10H,1,3,5-6,8-9H2,(H,18,19);10H,4-9H2,1-3H3,(H,14,16);8,11H,4-7H2,1-3H3,(H,12,13);2*7H,1-6,9H2;2-4H,1H3;1-2H2;2*1H/t13-;11-;2*10-;8-;2*7-;;;;/m1111111..../s1
InChIKeyHMMVCOHZXZCYOP-WALUWYMJSA-N
XLogP11.78
TPSA384.61 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001983.04
LogP ≤ 511.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-bromo-2-fluoroethane;tert-butyl N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]carbamate;tert-butyl N-[1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;bis((3R)-1-(2-fluoroethyl)piperidin-3-amine);1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;dihydrochloride with MolForge

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Related Compounds

3-amino-1-[(1S,2S)-2-methoxycyclopropyl]pyridin-2-one;tert-butyl N-[1-[(1S,2S)-2-methoxycyclopropyl]-2-oxo-3-pyridinyl]carbamate;1-[(1S,2S)-2-methoxycyclopropyl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(1S,2S)-2-methoxycyclopropyl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;trans-(1S,2S)-2-methoxycyclopropan-1-amine;dihydrochloride
CID 158732704
4-aminocyclohexan-1-ol;3-amino-1-(4-methoxycyclohexyl)pyridin-2-one;tert-butyl N-[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]carbamate;tert-butyl(trimethyl)silane;1-(4-methoxycyclohexyl)-2-oxopyridine-3-carboxylic acid;bis(4-methylcyclohexan-1-amine);methyl 1-(4-hydroxycyclohexyl)-2-oxopyridine-3-carboxylate;methyl 1-(4-methoxycyclohexyl)-2-oxopyridine-3-carboxylate;methyl 1-(4-methylcyclohexyl)-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;hydrochloride
CID 159684283
tert-butyl N-[1-[(3R)-1-(2-cyanoethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]carbamate
CID 137457508
tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate
CID 99834176
ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169449804
benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 159336340
methyl 3-hydroxy-6-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pentyl]pyridine-2-carboxylate
CID 166959603
2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
CID 166176301
methyl 1-cyclobutyl-2-oxopyridine-3-carboxylate
CID 139390457
tert-butyl N-[(3R)-1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]carbamate
CID 171852591
tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid
CID 154705936
methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate
CID 170906756

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoroethane;tert-butyl N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]carbamate;tert-butyl N-[1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;bis((3R)-1-(2-fluoroethyl)piperidin-3-amine);1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;dihydrochloride?
The IUPAC name of 1-bromo-2-fluoroethane;tert-butyl N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]carbamate;tert-butyl N-[1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;bis((3R)-1-(2-fluoroethyl)piperidin-3-amine);1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;dihydrochloride (CID 162212279) is 1-bromo-2-fluoroethane;tert-butyl N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]carbamate;tert-butyl N-[1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;bis((3R)-1-(2-fluoroethyl)piperidin-3-amine);1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;dihydrochloride.
What is the SMILES notation for 1-bromo-2-fluoroethane;tert-butyl N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]carbamate;tert-butyl N-[1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;bis((3R)-1-(2-fluoroethyl)piperidin-3-amine);1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;dihydrochloride?
The canonical SMILES for 1-bromo-2-fluoroethane;tert-butyl N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]carbamate;tert-butyl N-[1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;bis((3R)-1-(2-fluoroethyl)piperidin-3-amine);1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;dihydrochloride is CC(C)(C)OC(=O)N[C@@H]1CCCN(CCF)C1.CC(C)(C)OC(=O)N[C@@H]1CCCNC1.CC(C)(C)OC(=O)Nc1cccn([C@@H]2CCCN(CCF)C2)c1=O.COC(=O)c1cccn([C@@H]2CCCN(CCF)C2)c1=O.COC(=O)c1cccoc1=O.Cl.Cl.FCCBr.N[C@@H]1CCCN(CCF)C1.N[C@@H]1CCCN(CCF)C1.O=C(O)c1cccn([C@@H]2CCCN(CCF)C2)c1=O.
What is the InChIKey of 1-bromo-2-fluoroethane;tert-butyl N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]carbamate;tert-butyl N-[1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;bis((3R)-1-(2-fluoroethyl)piperidin-3-amine);1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;dihydrochloride?
The InChIKey is HMMVCOHZXZCYOP-WALUWYMJSA-N. The full InChI is InChI=1S/C17H26FN3O3.C14H19FN2O3.C13H17FN2O3.C12H23FN2O2.C10H20N2O2.2C7H15FN2.C7H6O4.C2H4BrF.2ClH/c1-17(2,3)24-16(23)19-14-7-5-10-21(15(14)22)13-6-4-9-20(12-13)11-8-18;1-20-14(19)12-5-3-8-17(13(12)18)11-4-2-7-16(10-11)9-6-15;14-5-8-15-6-1-3-10(9-15)16-7-2-4-11(12(16)17)13(18)19;1-12(2,3)17-11(16)14-10-5-4-7-15(9-10)8-6-13;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;2*8-3-5-10-4-1-2-7(9)6-10;1-10-6(8)5-3-2-4-11-7(5)9;3-1-2-4;;/h5,7,10,13H,4,6,8-9,11-12H2,1-3H3,(H,19,23);3,5,8,11H,2,4,6-7,9-10H2,1H3;2,4,7,10H,1,3,5-6,8-9H2,(H,18,19);10H,4-9H2,1-3H3,(H,14,16);8,11H,4-7H2,1-3H3,(H,12,13);2*7H,1-6,9H2;2-4H,1H3;1-2H2;2*1H/t13-;11-;2*10-;8-;2*7-;;;;/m1111111..../s1.
What are the key properties of 1-bromo-2-fluoroethane;tert-butyl N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]carbamate;tert-butyl N-[1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;bis((3R)-1-(2-fluoroethyl)piperidin-3-amine);1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;dihydrochloride?
1-bromo-2-fluoroethane;tert-butyl N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]carbamate;tert-butyl N-[1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;bis((3R)-1-(2-fluoroethyl)piperidin-3-amine);1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;dihydrochloride has a molecular weight of 1983.04 g/mol, XLogP of 11.78, 22 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoroethane;tert-butyl N-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]carbamate;tert-butyl N-[1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;bis((3R)-1-(2-fluoroethyl)piperidin-3-amine);1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid;methyl 1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate;dihydrochloride is sourced from PubChem (CID 162212279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).