3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

C17H20N2O4 — CID 97077053

IUPAC3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)[C@H]2CC(=O)N(CC3CC3)C2)c1
InChIInChI=1S/C17H20N2O4/c20-15-7-14(10-19(15)9-11-4-5-11)16(21)18-8-12-2-1-3-13(6-12)17(22)23/h1-3,6,11,14H,4-5,7-10H2,(H,18,21)(H,22,23)/t14-/m0/s1
InChIKeyLKWYYGZTNAAOGT-AWEZNQCLSA-N
MW316.36 g/mol
LogP1.26
Rot. Bonds6

About 3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid

3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 97077053) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID97077053
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)[C@H]2CC(=O)N(CC3CC3)C2)c1
InChIInChI=1S/C17H20N2O4/c20-15-7-14(10-19(15)9-11-4-5-11)16(21)18-8-12-2-1-3-13(6-12)17(22)23/h1-3,6,11,14H,4-5,7-10H2,(H,18,21)(H,22,23)/t14-/m0/s1
InChIKeyLKWYYGZTNAAOGT-AWEZNQCLSA-N
XLogP1.26
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic 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

3-[[[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 166178785
(3R)-1-(cyclopropylmethyl)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 95275198
3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108745437
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
(3S)-N-[[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 94201321
3-[[[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 125148351
3-[[[1-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108767721
2-[[1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
CID 75383641
(3R)-N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide
CID 26330034
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964
(2R)-2-[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 97185645
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid
CID 61160544

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid (CID 97077053) is 3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNC(=O)[C@H]2CC(=O)N(CC3CC3)C2)c1.
What is the InChIKey of 3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is LKWYYGZTNAAOGT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-15-7-14(10-19(15)9-11-4-5-11)16(21)18-8-12-2-1-3-13(6-12)17(22)23/h1-3,6,11,14H,4-5,7-10H2,(H,18,21)(H,22,23)/t14-/m0/s1.
What are the key properties of 3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid?
3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 97077053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).