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

C13H15ClN2O4 — CID 61409900

IUPAC4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1NC(=O)N1CCCC1CO
InChIInChI=1S/C13H15ClN2O4/c14-8-3-4-10(12(18)19)11(6-8)15-13(20)16-5-1-2-9(16)7-17/h3-4,6,9,17H,1-2,5,7H2,(H,15,20)(H,18,19)
InChIKeyCYUBGDDJBXJBOX-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.03
Rot. Bonds3

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

4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid (PubChem CID 61409900) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
PubChem CID61409900
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1NC(=O)N1CCCC1CO
InChIInChI=1S/C13H15ClN2O4/c14-8-3-4-10(12(18)19)11(6-8)15-13(20)16-5-1-2-9(16)7-17/h3-4,6,9,17H,1-2,5,7H2,(H,15,20)(H,18,19)
InChIKeyCYUBGDDJBXJBOX-UHFFFAOYSA-N
XLogP2.03
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 62123101
(4-chloro-2-hydroxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030485
(4-chloro-2-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956210
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956228
(2-bromo-4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99634668
2-(azocane-1-carbonylamino)-4-chlorobenzoic acid
CID 61200042
(2S)-N-(2-fluoro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104556
(5-chloro-2-hydroxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411311
(2R)-N-(3-chloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 47480669
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409989
(2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111116955
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351035

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid (CID 61409900) is 4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(Cl)cc1NC(=O)N1CCCC1CO.
What is the InChIKey of 4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
The InChIKey is CYUBGDDJBXJBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-8-3-4-10(12(18)19)11(6-8)15-13(20)16-5-1-2-9(16)7-17/h3-4,6,9,17H,1-2,5,7H2,(H,15,20)(H,18,19).
What are the key properties of 4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid has a molecular weight of 298.73 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 61409900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).