3-chloro-5-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid

C13H15ClN2O3 — CID 104914413

IUPAC3-chloro-5-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(NC(=O)[C@@H]2CCCCN2)c1
InChIInChI=1S/C13H15ClN2O3/c14-9-5-8(13(18)19)6-10(7-9)16-12(17)11-3-1-2-4-15-11/h5-7,11,15H,1-4H2,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeySPHRSOAJRGWHPP-NSHDSACASA-N
MW282.73 g/mol
LogP2.12
Rot. Bonds3

About 3-chloro-5-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid

3-chloro-5-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid (PubChem CID 104914413) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 3-chloro-5-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
PubChem CID104914413
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name3-chloro-5-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(NC(=O)[C@@H]2CCCCN2)c1
InChIInChI=1S/C13H15ClN2O3/c14-9-5-8(13(18)19)6-10(7-9)16-12(17)11-3-1-2-4-15-11/h5-7,11,15H,1-4H2,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeySPHRSOAJRGWHPP-NSHDSACASA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-(thiomorpholine-3-carbonylamino)benzoic acid
CID 82917929
3-[[(2R)-piperidine-2-carbonyl]amino]benzoic acid
CID 104913517
3-(azepane-2-carbonylamino)benzoic acid
CID 64563826
5-[[(2R)-piperidine-2-carbonyl]amino]pyridine-3-carboxylic acid
CID 104913917
(2R)-N-(3-chloro-5-fluorophenyl)pyrrolidine-2-carboxamide
CID 107365936
5-[[(2R)-piperidine-2-carbonyl]amino]benzene-1,3-dicarboxamide
CID 104913671
(2R)-N-(3-chlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119671014
dimethyl 5-(piperidine-2-carbonylamino)benzene-1,3-dicarboxylate;hydrochloride
CID 119263110
N-(3,5-dichloro-4-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 107680422
(2S)-N-(3,4,5-trifluorophenyl)piperidine-2-carboxamide
CID 113266184
N-(3,4-dichlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 42943662
(2S)-N-phenylpiperidine-2-carboxamide;hydrochloride
CID 68574355

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-chloro-5-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid (CID 104914413) is 3-chloro-5-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-5-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-5-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid is O=C(O)c1cc(Cl)cc(NC(=O)[C@@H]2CCCCN2)c1.
What is the InChIKey of 3-chloro-5-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid?
The InChIKey is SPHRSOAJRGWHPP-NSHDSACASA-N. The full InChI is InChI=1S/C13H15ClN2O3/c14-9-5-8(13(18)19)6-10(7-9)16-12(17)11-3-1-2-4-15-11/h5-7,11,15H,1-4H2,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of 3-chloro-5-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid?
3-chloro-5-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid has a molecular weight of 282.73 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 104914413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).