1-(4-methylphenyl)-5-oxo-2-(thiophen-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 237069
• Molecular Formular: C16H15NO3S
• Molecular Mass: 301.3602
• Monoisotopic Mass: 301.07726435
• SMILES: C1(C(N(C(=O)C1)c1ccc(cc1)C)c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1c1cccs1)c1ccc(cc1)C
• InChI: InChI=1S/C16H15NO3S/c1-10-4-6-11(7-5-10)17-14(18)9-12(16(19)20)15(17)13-3-2-8-21-13/h2-8,12,15H,9H2,1H3,(H,19,20)
• InChIKey: PRTGINCKDPPNSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-5-oxo-2-(thiophen-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methylphenyl)-5-oxo-2-(thiophen-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-methylphenyl)-5-oxo-2-thien-2-ylpyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD06655059
• PubChem SID: 164292979
• PubChem CID: 3720435

CALCULATED PROPERTIES

• Acid pKa: 4.6211977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9594682
• LogD (pH = 7.4): 0.18267706
• Log P: 2.89122
• Molar Refractivity: 79.232 cm^3
• Polarizability: 30.553051 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 3.424

Product Information

• Purity: 95%