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

• ChemBase ID: 11631
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c1(ccc(cc1)O)N1C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(cc1)O
• InChI: InChI=1S/C11H11NO4/c13-9-3-1-8(2-4-9)12-6-7(11(15)16)5-10(12)14/h1-4,7,13H,5-6H2,(H,15,16)
• InChIKey: BJEYOPOUMSTVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-Hydroxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid; 1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 39629-88-4
• MDL Number: MFCD01422913
• PubChem SID: 160974938
• PubChem CID: 3145397

CALCULATED PROPERTIES

• Acid pKa: 3.7920737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3327912
• LogD (pH = 7.4): -2.8930547
• Log P: 0.37711188
• Molar Refractivity: 54.999 cm^3
• Polarizability: 21.199385 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