5-oxo-1-[3-(propan-2-yl)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 254681
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(C(C)C)ccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1cccc(c1)C(C)C
• InChI: InChI=1S/C14H17NO3/c1-9(2)10-4-3-5-12(6-10)15-8-11(14(17)18)7-13(15)16/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)
• InChIKey: ZJAXXKYWLRAINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-[3-(propan-2-yl)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-isopropylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3-isopropylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08445074
• PubChem SID: 164310591
• PubChem CID: 16228495

CALCULATED PROPERTIES

• Acid pKa: 4.3690753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76549953
• LogD (pH = 7.4): -0.98596096
• Log P: 1.9256864
• Molar Refractivity: 67.2089 cm^3
• Polarizability: 25.973164 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 3.148

Product Information

• Purity: 95%