5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 37652
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)N1CC(CC1=O)C(=O)O)C
• InChI: InChI=1S/C14H17NO3/c1-9(2)10-3-5-12(6-4-10)15-8-11(14(17)18)7-13(15)16/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)
• InChIKey: DIVQVOIDVFIFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-isopropylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-Isopropylphenyl)-5-oxopyrrolidine-3-carboxylic acid; 1-(4-Isopropyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 63674-51-1
• MDL Number: MFCD02197521
• PubChem SID: 161000959
• PubChem CID: 3151003

CALCULATED PROPERTIES

• Acid pKa: 3.974745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39194307
• LogD (pH = 7.4): -1.2476897
• Log P: 1.9256864
• Molar Refractivity: 67.2089 cm^3
• Polarizability: 25.972784 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.597
• Hydrophobicity(logP): 3.148

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%