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

• ChemBase ID: 255213
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C14H17NO3/c1-2-3-10-4-6-12(7-5-10)15-9-11(14(17)18)8-13(15)16/h4-7,11H,2-3,8-9H2,1H3,(H,17,18)
• InChIKey: FCAJUGBVJNATGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445229
• PubChem SID: 164311123
• PubChem CID: 10332206

CALCULATED PROPERTIES

• Acid pKa: 4.0963044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66596574
• LogD (pH = 7.4): -1.0180225
• Log P: 2.083236
• Molar Refractivity: 67.2613 cm^3
• Polarizability: 25.973423 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 3.278

Product Information

• Purity: 95%