1-[4-(butan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 59123
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)N1CC(CC1=O)C(=O)O)C
• InChI: InChI=1S/C15H19NO3/c1-3-10(2)11-4-6-13(7-5-11)16-9-12(15(18)19)8-14(16)17/h4-7,10,12H,3,8-9H2,1-2H3,(H,18,19)
• InChIKey: QQDZRLNEBVHNOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(butan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-[4-(sec-butyl)phenyl]pyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-sec-Butylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD02197524
• PubChem SID: 162063886
• PubChem CID: 2926992

CALCULATED PROPERTIES

• Acid pKa: 3.9730344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83486724
• LogD (pH = 7.4): -0.804077
• Log P: 2.370255
• Molar Refractivity: 71.8099 cm^3
• Polarizability: 27.809385 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false