3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid

C13H16N2O3 — CID 126757719

IUPAC3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid
SMILESC[C@@H]1CN[C@H](C(=O)Nc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C13H16N2O3/c1-8-5-11(14-7-8)12(16)15-10-4-2-3-9(6-10)13(17)18/h2-4,6,8,11,14H,5,7H2,1H3,(H,15,16)(H,17,18)/t8-,11-/m0/s1
InChIKeyHKYIJBLGDNZZJU-KWQFWETISA-N
MW248.28 g/mol
LogP1.32
Rot. Bonds3

About 3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid

3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 126757719) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID126757719
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid
SMILESC[C@@H]1CN[C@H](C(=O)Nc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C13H16N2O3/c1-8-5-11(14-7-8)12(16)15-10-4-2-3-9(6-10)13(17)18/h2-4,6,8,11,14H,5,7H2,1H3,(H,15,16)(H,17,18)/t8-,11-/m0/s1
InChIKeyHKYIJBLGDNZZJU-KWQFWETISA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2R)-piperidine-2-carbonyl]amino]benzoic acid
CID 104913517
N-(5-acetyl-3-pyridinyl)-4-methylpyrrolidine-2-carboxamide
CID 123436068
3-(azepane-2-carbonylamino)benzoic acid
CID 64563826
(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 118224144
(2R,4S)-N-(4-cyclopropylphenyl)-4-methylpyrrolidine-2-carboxamide
CID 175615486
3-[(3,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 61192662
sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride
CID 174762759
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)benzoic acid
CID 61157479
3-[(2,4,5-trimethyloxolane-3-carbonyl)amino]benzoic acid
CID 65157123
N-(3-bromophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 43120817
N-[3-(carbamoylamino)phenyl]-4-methylpiperidine-2-carboxamide
CID 114423130
(3R,4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methylpyrrolidine-2-carboxylic acid
CID 172991164

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid (CID 126757719) is 3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid is C[C@@H]1CN[C@H](C(=O)Nc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is HKYIJBLGDNZZJU-KWQFWETISA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-5-11(14-7-8)12(16)15-10-4-2-3-9(6-10)13(17)18/h2-4,6,8,11,14H,5,7H2,1H3,(H,15,16)(H,17,18)/t8-,11-/m0/s1.
What are the key properties of 3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid?
3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 126757719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).