4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid

C20H22N2O3 — CID 124703936

IUPAC4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)[C@H]2CCCN2Cc2ccccc2)cc1
InChIInChI=1S/C20H22N2O3/c23-19(21-13-15-8-10-17(11-9-15)20(24)25)18-7-4-12-22(18)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,21,23)(H,24,25)/t18-/m1/s1
InChIKeyFDDMHNPVORKETL-GOSISDBHSA-N
MW338.41 g/mol
LogP2.67
Rot. Bonds6

About 4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid

4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 124703936) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
PubChem CID124703936
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)[C@H]2CCCN2Cc2ccccc2)cc1
InChIInChI=1S/C20H22N2O3/c23-19(21-13-15-8-10-17(11-9-15)20(24)25)18-7-4-12-22(18)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,21,23)(H,24,25)/t18-/m1/s1
InChIKeyFDDMHNPVORKETL-GOSISDBHSA-N
XLogP2.67
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 119353518
1-benzyl-N-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 51094960
N-benzyl-1-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 102502878
4-[[[(3R)-1-benzylpiperidine-3-carbonyl]amino]methyl]benzoic acid
CID 124703905
1-benzyl-N-[(1-propylpyrrol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 102563188
(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
(2S)-N-benzyl-1-[2-(4-tert-butylcyclohexyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67620978
1-benzyl-N-[4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 154706248
(2S)-N-benzyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67621202
(2S)-1-benzyl-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 95772040
3-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 97337283
(2S)-2-benzyl-3-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 125136876

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid (CID 124703936) is 4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)[C@H]2CCCN2Cc2ccccc2)cc1.
What is the InChIKey of 4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
The InChIKey is FDDMHNPVORKETL-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(21-13-15-8-10-17(11-9-15)20(24)25)18-7-4-12-22(18)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,21,23)(H,24,25)/t18-/m1/s1.
What are the key properties of 4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 338.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 124703936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).