2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid

C13H16N2O3 — CID 53360304

IUPAC2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCc1cccc(NC(=O)[C@@H]2CCCN2)c1C(=O)O
InChIInChI=1S/C13H16N2O3/c1-8-4-2-5-9(11(8)13(17)18)15-12(16)10-6-3-7-14-10/h2,4-5,10,14H,3,6-7H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyRWNCFCQRBILWOZ-JTQLQIEISA-N
MW248.28 g/mol
LogP1.38
Rot. Bonds3

About 2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid

2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 53360304) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID53360304
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCc1cccc(NC(=O)[C@@H]2CCCN2)c1C(=O)O
InChIInChI=1S/C13H16N2O3/c1-8-4-2-5-9(11(8)13(17)18)15-12(16)10-6-3-7-14-10/h2,4-5,10,14H,3,6-7H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyRWNCFCQRBILWOZ-JTQLQIEISA-N
XLogP1.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxy-3-methylphenyl)pyrrolidine-2-carboxamide
CID 79602150
(2S)-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119261902
(2S)-N-(3-bromo-2-methylphenyl)pyrrolidine-2-carboxamide
CID 103794811
N-(3-fluoro-2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119281809
N-(2,6-dimethylphenyl)azepane-2-carboxamide
CID 64562214
N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 18072250
(2R)-N-(2-chloro-6-methylphenyl)pyrrolidine-2-carboxamide
CID 104901241
N-(2,4,5-trimethylphenyl)pyrrolidine-2-carboxamide
CID 82495828
2-[2-(pyrrolidine-2-carbonylamino)phenyl]acetic acid
CID 62534786
N-(4-hydroxy-2,3,5-trimethylphenyl)pyrrolidine-2-carboxamide
CID 89036511
2-[(2-aminocyclopentanecarbonyl)amino]-6-methylbenzoic acid
CID 64851456
(2R)-N-[3-methoxy-2-[2-methoxy-6-[[(2R)-pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 102160795

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid (CID 53360304) is 2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid is Cc1cccc(NC(=O)[C@@H]2CCCN2)c1C(=O)O.
What is the InChIKey of 2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is RWNCFCQRBILWOZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-4-2-5-9(11(8)13(17)18)15-12(16)10-6-3-7-14-10/h2,4-5,10,14H,3,6-7H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of 2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid?
2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 53360304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).