1-(4-aminophenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 311832
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(N)cc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)c1ccc(cc1)N
• InChI: InChI=1S/C11H12N2O3/c12-8-1-3-9(4-2-8)13-6-7(11(15)16)5-10(13)14/h1-4,7H,5-6,12H2,(H,15,16)
• InChIKey: QRSAYPXWBFJXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-aminophenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-aminophenyl)-5-oxo-3-pyrrolidinecarboxylic acid

Database IDs

• CAS Number: 346637-44-3
• MDL Number: MFCD01908479

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.490324
• LogD (pH = 7.4): -3.1663103
• Log P: -0.78997415
• Molar Refractivity: 57.7185 cm^3
• Polarizability: 21.706886 Å^3
• Polar Surface Area: 83.63 Å^2