5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 35639
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(C(=O)CC(C1)C(=O)O)C(c1ccccc1)C
• Canonical SMILES: CC(N1CC(CC1=O)C(=O)O)c1ccccc1
• InChI: InChI=1S/C13H15NO3/c1-9(10-5-3-2-4-6-10)14-8-11(13(16)17)7-12(14)15/h2-6,9,11H,7-8H2,1H3,(H,16,17)
• InChIKey: CFGKWSDAMXTRHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99735-43-0; 96449-93-3
• MDL Number: MFCD02625781
• PubChem SID: 160998946
• PubChem CID: 616196

CALCULATED PROPERTIES

• Acid pKa: 4.3939314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.026581004
• LogD (pH = 7.4): -1.7289069
• Log P: 1.1637669
• Molar Refractivity: 62.2719 cm^3
• Polarizability: 24.22339 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.701

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%