4-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid

C12H12N2O4 — CID 82889171

IUPAC4-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
SMILESO=C1CC(C(=O)Nc2ccc(C(=O)O)cc2)CN1
InChIInChI=1S/C12H12N2O4/c15-10-5-8(6-13-10)11(16)14-9-3-1-7(2-4-9)12(17)18/h1-4,8H,5-6H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyOXUPVUSWWPSOSK-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.46
Rot. Bonds3

About 4-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid

4-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid (PubChem CID 82889171) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
PubChem CID82889171
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
SMILESO=C1CC(C(=O)Nc2ccc(C(=O)O)cc2)CN1
InChIInChI=1S/C12H12N2O4/c15-10-5-8(6-13-10)11(16)14-9-3-1-7(2-4-9)12(17)18/h1-4,8H,5-6H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyOXUPVUSWWPSOSK-UHFFFAOYSA-N
XLogP0.46
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 ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(cyclopropanecarbonylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78982525
N-(4-aminophenyl)-5-oxopyrrolidine-3-carboxamide
CID 81470239
N-[4-(cyclopropylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78982521
5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 78982647
N-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78982179
3-chloro-5-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
CID 83192367
2-hydroxy-5-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid
CID 83192489
5-oxo-N-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 78982828
4-[(5-oxopyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 106191950
5-oxo-N-(4-pyrazol-1-ylphenyl)pyrrolidine-3-carboxamide
CID 78981738
5-oxo-N-(3-phenylphenyl)pyrrolidine-3-carboxamide
CID 136542533
N-[4-(difluoromethylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78982469

Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid (CID 82889171) is 4-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid is O=C1CC(C(=O)Nc2ccc(C(=O)O)cc2)CN1.
What is the InChIKey of 4-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid?
The InChIKey is OXUPVUSWWPSOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-10-5-8(6-13-10)11(16)14-9-3-1-7(2-4-9)12(17)18/h1-4,8H,5-6H2,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 4-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid?
4-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxopyrrolidine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 82889171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).