3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid

C12H12N2O4 — CID 114156972

IUPAC3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid
SMILESO=C1CC(NC(=O)c2cccc(C(=O)O)c2)CN1
InChIInChI=1S/C12H12N2O4/c15-10-5-9(6-13-10)14-11(16)7-2-1-3-8(4-7)12(17)18/h1-4,9H,5-6H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyKJYMTVFJHHRGJI-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.00
Rot. Bonds3

About 3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid

3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid (PubChem CID 114156972) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid
PubChem CID114156972
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid
SMILESO=C1CC(NC(=O)c2cccc(C(=O)O)c2)CN1
InChIInChI=1S/C12H12N2O4/c15-10-5-9(6-13-10)14-11(16)7-2-1-3-8(4-7)12(17)18/h1-4,9H,5-6H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyKJYMTVFJHHRGJI-UHFFFAOYSA-N
XLogP0.00
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindoline-5-carboxylic Acid
CID 25195297
3-(Acetamidomethyl)benzoic acid
CID 506074
3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854299
3-[[[2-(Hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid
CID 132022677
3-[[[(2R)-4-carboxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid
CID 132022678
3-[[[(2R)-3-carboxy-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid
CID 132022731
3-[[[(2S)-4-carboxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid
CID 132051443
5-{(S)-2-Methyl-1-[2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propylcarbamoyl}-isophthalic acid
CID 44298842
3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]benzoic acid;hydrochloride
CID 44571948
3-[(3aR,6aS)-2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzoic acid
CID 49862467
3-[[[(2R)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]amino]methyl]benzoic acid
CID 132019620
3-[[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]methyl]benzoic acid
CID 132019623

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid?
The IUPAC name of 3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid (CID 114156972) is 3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid?
The canonical SMILES for 3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid is O=C1CC(NC(=O)c2cccc(C(=O)O)c2)CN1.
What is the InChIKey of 3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid?
The InChIKey is KJYMTVFJHHRGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-10-5-9(6-13-10)14-11(16)7-2-1-3-8(4-7)12(17)18/h1-4,9H,5-6H2,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid?
3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxopyrrolidin-3-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 114156972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).