5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 59784
• Molecular Formular: C17H15NO4
• Molecular Mass: 297.3053
• Monoisotopic Mass: 297.10010797
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C17H15NO4/c19-16-10-12(17(20)21)11-18(16)13-6-8-15(9-7-13)22-14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,20,21)
• InChIKey: TWESYTWUFWEEIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-Oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD01571214
• PubChem SID: 162064547
• PubChem CID: 2741833

CALCULATED PROPERTIES

• Acid pKa: 3.5975018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28319684
• LogD (pH = 7.4): -1.1629453
• Log P: 2.1809645
• Molar Refractivity: 79.2589 cm^3
• Polarizability: 30.852892 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false