4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid

C13H16N2O4 — CID 61409989

IUPAC4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N2CCCC2CO)cc1
InChIInChI=1S/C13H16N2O4/c16-8-11-2-1-7-15(11)13(19)14-10-5-3-9(4-6-10)12(17)18/h3-6,11,16H,1-2,7-8H2,(H,14,19)(H,17,18)
InChIKeyLQTKYYKBYAWPNL-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.37
Rot. Bonds3

About 4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid

4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid (PubChem CID 61409989) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
PubChem CID61409989
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)N2CCCC2CO)cc1
InChIInChI=1S/C13H16N2O4/c16-8-11-2-1-7-15(11)13(19)14-10-5-3-9(4-6-10)12(17)18/h3-6,11,16H,1-2,7-8H2,(H,14,19)(H,17,18)
InChIKeyLQTKYYKBYAWPNL-UHFFFAOYSA-N
XLogP1.37
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]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

N-(4-acetylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 61409053
(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104512
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78942782
3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid
CID 115340776
N-(4-fluorophenyl)-2-(hydroxymethyl)azepane-1-carboxamide
CID 116636581
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]azepane-1-carboxamide
CID 97444411
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)benzoic acid
CID 65319992
(2R)-N-(3-chloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 47480669
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104560
(2R)-N-(4-bromo-3-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75468005
5-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]pyridine-3-carboxylic acid
CID 63157945
dimethyl 5-[[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzene-1,3-dicarboxylate
CID 72911500

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid (CID 61409989) is 4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)N2CCCC2CO)cc1.
What is the InChIKey of 4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
The InChIKey is LQTKYYKBYAWPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-8-11-2-1-7-15(11)13(19)14-10-5-3-9(4-6-10)12(17)18/h3-6,11,16H,1-2,7-8H2,(H,14,19)(H,17,18).
What are the key properties of 4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 61409989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).