5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid

C12H13ClN2O3 — CID 61157828

IUPAC5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1NC(=O)C1CCCN1
InChIInChI=1S/C12H13ClN2O3/c13-7-3-4-9(8(6-7)12(17)18)15-11(16)10-2-1-5-14-10/h3-4,6,10,14H,1-2,5H2,(H,15,16)(H,17,18)
InChIKeyOIRWAWORJMNFBN-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.73
Rot. Bonds3

About 5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid

5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid (PubChem CID 61157828) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid
PubChem CID61157828
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1NC(=O)C1CCCN1
InChIInChI=1S/C12H13ClN2O3/c13-7-3-4-9(8(6-7)12(17)18)15-11(16)10-2-1-5-14-10/h3-4,6,10,14H,1-2,5H2,(H,15,16)(H,17,18)
InChIKeyOIRWAWORJMNFBN-UHFFFAOYSA-N
XLogP1.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-chloro-2-[[(2R)-pyrrolidine-2-carbonyl]amino]benzoate
CID 66680324
N-[4-chloro-2-(diaminomethylidenecarbamoyl)phenyl]piperidine-2-carboxamide
CID 146033506
5-chloro-2-(cyclobutanecarbonylamino)benzoic acid
CID 16775751
(2R)-N-(2-bromo-4-chlorophenyl)piperidine-2-carboxamide
CID 104914354
5-chloro-2-[(2-pyrrolidin-2-ylacetyl)amino]benzoic acid
CID 61365655
(2R)-N-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 104900585
4,5-difluoro-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
CID 104913876
5-methoxy-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
CID 104914464
(2R)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 7183288
(2S)-N-(2-chloro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 28881291
N-(5-chloro-2-methylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119264186
4-methoxy-2-[[(2R)-pyrrolidine-2-carbonyl]amino]benzoic acid
CID 103871126

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid?
The IUPAC name of 5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid (CID 61157828) is 5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid is O=C(O)c1cc(Cl)ccc1NC(=O)C1CCCN1.
What is the InChIKey of 5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid?
The InChIKey is OIRWAWORJMNFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-7-3-4-9(8(6-7)12(17)18)15-11(16)10-2-1-5-14-10/h3-4,6,10,14H,1-2,5H2,(H,15,16)(H,17,18).
What are the key properties of 5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid?
5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid has a molecular weight of 268.70 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(pyrrolidine-2-carbonylamino)benzoic acid is sourced from PubChem (CID 61157828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).