1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 13516
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: C1C(CN(C1=O)c1cc(ccc1)O)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1cccc(c1)O
• InChI: InChI=1S/C11H11NO4/c13-9-3-1-2-8(5-9)12-6-7(11(15)16)4-10(12)14/h1-3,5,7,13H,4,6H2,(H,15,16)
• InChIKey: SSCXSGYHQKJLBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid; 1-(3-Hydroxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 91891-24-6
• MDL Number: MFCD02197523
• PubChem SID: 160976823
• PubChem CID: 2927160

CALCULATED PROPERTIES

• Acid pKa: 3.8014226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3237917
• LogD (pH = 7.4): -2.8912141
• Log P: 0.37711188
• Molar Refractivity: 54.999 cm^3
• Polarizability: 21.200155 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false