benzyl (3R,4R)-3-amino-4-(fluoromethyl)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-(fluoromethyl)pyrrolidin-3-yl]carbamate;ethane;iodomethane

C51H76F3IN6O8 — CID 160942378

IUPACbenzyl (3R,4R)-3-amino-4-(fluoromethyl)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-(fluoromethyl)pyrrolidin-3-yl]carbamate;ethane;iodomethane
SMILESCC.CC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CF.CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@H]1CF.CI.N[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CF
InChIInChI=1S/C18H25FN2O4.C17H25FN2O2.C13H17FN2O2.C2H6.CH3I/c1-18(2,3)25-16(22)20-15-11-21(10-14(15)9-19)17(23)24-12-13-7-5-4-6-8-13;1-17(2,3)22-16(21)19-15-12-20(11-14(15)9-18)10-13-7-5-4-6-8-13;14-6-11-7-16(8-12(11)15)13(17)18-9-10-4-2-1-3-5-10;2*1-2/h4-8,14-15H,9-12H2,1-3H3,(H,20,22);4-8,14-15H,9-12H2,1-3H3,(H,19,21);1-5,11-12H,6-9,15H2;1-2H3;1H3/t2*14-,15+;11-,12+;;/m111../s1
InChIKeySURAHIPVAZVWCO-AYRUIOBWSA-N
MW1085.10 g/mol
LogP9.73
Rot. Bonds11

About benzyl (3R,4R)-3-amino-4-(fluoromethyl)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-(fluoromethyl)pyrrolidin-3-yl]carbamate;ethane;iodomethane

benzyl (3R,4R)-3-amino-4-(fluoromethyl)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-(fluoromethyl)pyrrolidin-3-yl]carbamate;ethane;iodomethane (PubChem CID 160942378) has the molecular formula C51H76F3IN6O8 and a molecular weight of 1085.10 g/mol. Its IUPAC name is benzyl (3R,4R)-3-amino-4-(fluoromethyl)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-(fluoromethyl)pyrrolidin-3-yl]carbamate;ethane;iodomethane.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-amino-4-(fluoromethyl)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-(fluoromethyl)pyrrolidin-3-yl]carbamate;ethane;iodomethane
PubChem CID160942378
Molecular FormulaC51H76F3IN6O8
Molecular Weight1085.10 g/mol
Exact Mass1084.47
IUPAC Namebenzyl (3R,4R)-3-amino-4-(fluoromethyl)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-(fluoromethyl)pyrrolidin-3-yl]carbamate;ethane;iodomethane
SMILESCC.CC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CF.CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@H]1CF.CI.N[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CF
InChIInChI=1S/C18H25FN2O4.C17H25FN2O2.C13H17FN2O2.C2H6.CH3I/c1-18(2,3)25-16(22)20-15-11-21(10-14(15)9-19)17(23)24-12-13-7-5-4-6-8-13;1-17(2,3)22-16(21)19-15-12-20(11-14(15)9-18)10-13-7-5-4-6-8-13;14-6-11-7-16(8-12(11)15)13(17)18-9-10-4-2-1-3-5-10;2*1-2/h4-8,14-15H,9-12H2,1-3H3,(H,20,22);4-8,14-15H,9-12H2,1-3H3,(H,19,21);1-5,11-12H,6-9,15H2;1-2H3;1H3/t2*14-,15+;11-,12+;;/m111../s1
InChIKeySURAHIPVAZVWCO-AYRUIOBWSA-N
XLogP9.73
TPSA165.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.10
LogP ≤ 59.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl (3R,4R)-3-amino-4-(fluoromethyl)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-(fluoromethyl)pyrrolidin-3-yl]carbamate;ethane;iodomethane with MolForge

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Related Compounds

benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
tert-butyl N-[(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 70110064
tert-butyl N-[(3R,4R)-1-benzyl-4-(2-fluoroethyl)piperidin-3-yl]carbamate
CID 20599298
tert-butyl N-[1-benzyl-4-(4-bromobutanoylamino)pyrrolidin-3-yl]carbamate
CID 67133715
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
ethyl 4-[1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]butanoate
CID 58266875
benzyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethoxy)piperidine-1-carboxylate
CID 166560952
methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 67801118
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-amino-4-(fluoromethyl)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-(fluoromethyl)pyrrolidin-3-yl]carbamate;ethane;iodomethane?
The IUPAC name of benzyl (3R,4R)-3-amino-4-(fluoromethyl)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-(fluoromethyl)pyrrolidin-3-yl]carbamate;ethane;iodomethane (CID 160942378) is benzyl (3R,4R)-3-amino-4-(fluoromethyl)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-(fluoromethyl)pyrrolidin-3-yl]carbamate;ethane;iodomethane.
What is the SMILES notation for benzyl (3R,4R)-3-amino-4-(fluoromethyl)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-(fluoromethyl)pyrrolidin-3-yl]carbamate;ethane;iodomethane?
The canonical SMILES for benzyl (3R,4R)-3-amino-4-(fluoromethyl)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-(fluoromethyl)pyrrolidin-3-yl]carbamate;ethane;iodomethane is CC.CC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CF.CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@H]1CF.CI.N[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CF.
What is the InChIKey of benzyl (3R,4R)-3-amino-4-(fluoromethyl)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-(fluoromethyl)pyrrolidin-3-yl]carbamate;ethane;iodomethane?
The InChIKey is SURAHIPVAZVWCO-AYRUIOBWSA-N. The full InChI is InChI=1S/C18H25FN2O4.C17H25FN2O2.C13H17FN2O2.C2H6.CH3I/c1-18(2,3)25-16(22)20-15-11-21(10-14(15)9-19)17(23)24-12-13-7-5-4-6-8-13;1-17(2,3)22-16(21)19-15-12-20(11-14(15)9-18)10-13-7-5-4-6-8-13;14-6-11-7-16(8-12(11)15)13(17)18-9-10-4-2-1-3-5-10;2*1-2/h4-8,14-15H,9-12H2,1-3H3,(H,20,22);4-8,14-15H,9-12H2,1-3H3,(H,19,21);1-5,11-12H,6-9,15H2;1-2H3;1H3/t2*14-,15+;11-,12+;;/m111../s1.
What are the key properties of benzyl (3R,4R)-3-amino-4-(fluoromethyl)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-(fluoromethyl)pyrrolidin-3-yl]carbamate;ethane;iodomethane?
benzyl (3R,4R)-3-amino-4-(fluoromethyl)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-(fluoromethyl)pyrrolidin-3-yl]carbamate;ethane;iodomethane has a molecular weight of 1085.10 g/mol, XLogP of 9.73, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-amino-4-(fluoromethyl)pyrrolidine-1-carboxylate;benzyl (3R,4R)-3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate;tert-butyl N-[(3R,4R)-1-benzyl-4-(fluoromethyl)pyrrolidin-3-yl]carbamate;ethane;iodomethane is sourced from PubChem (CID 160942378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).