(3S,4R)-1-benzyl-4-[(3,5-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C20H20F2N2O3 — CID 91923591

IUPAC(3S,4R)-1-benzyl-4-[(3,5-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1cc(F)cc(F)c1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C20H20F2N2O3/c21-15-6-14(7-16(22)8-15)9-23-19(25)17-11-24(12-18(17)20(26)27)10-13-4-2-1-3-5-13/h1-8,17-18H,9-12H2,(H,23,25)(H,26,27)/t17-,18+/m0/s1
InChIKeyAHNMZIBSESCKKW-ZWKOTPCHSA-N
MW374.39 g/mol
LogP2.41
Rot. Bonds6

About (3S,4R)-1-benzyl-4-[(3,5-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-[(3,5-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 91923591) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-[(3,5-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-[(3,5-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID91923591
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name(3S,4R)-1-benzyl-4-[(3,5-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1cc(F)cc(F)c1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C20H20F2N2O3/c21-15-6-14(7-16(22)8-15)9-23-19(25)17-11-24(12-18(17)20(26)27)10-13-4-2-1-3-5-13/h1-8,17-18H,9-12H2,(H,23,25)(H,26,27)/t17-,18+/m0/s1
InChIKeyAHNMZIBSESCKKW-ZWKOTPCHSA-N
XLogP2.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-1-benzyl-4-[(3,5-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
6-[(Benzylamino)carbonyl]-3-cyclohexene-1-carboxylic acid
CID 621132
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
4-[(4-Fluorobenzyl)amino]-4-oxobutanoic acid
CID 3463041
[1-(3,4-Difluorobenzyl)-3-oxo-2-piperazinyl]acetic acid
CID 2997341
N-(4-fluorobenzyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 3239601
1-cyclohexyl-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4246129
N-[(4-methylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 45488266
(3S,4S)-3-N,4-N-dibenzylpyrrolidine-3,4-dicarboxamide
CID 70685980
(3S,4S)-3-N-benzyl-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 70685981
N-(4-fluorobenzyl)-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 3240092
(3S,4R)-4-N-(3-phenylpropyl)-3-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3,4-dicarboxamide
CID 70690146

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-[(3,5-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-[(3,5-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 91923591) is (3S,4R)-1-benzyl-4-[(3,5-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-[(3,5-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-[(3,5-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is O=C(NCc1cc(F)cc(F)c1)[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-benzyl-4-[(3,5-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AHNMZIBSESCKKW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c21-15-6-14(7-16(22)8-15)9-23-19(25)17-11-24(12-18(17)20(26)27)10-13-4-2-1-3-5-13/h1-8,17-18H,9-12H2,(H,23,25)(H,26,27)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-[(3,5-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-[(3,5-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 374.39 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-[(3,5-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91923591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).