5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 30264
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCc1ccccc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C13H15NO3/c15-12-8-11(13(16)17)9-14(12)7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,17)
• InChIKey: WXPXDXDHJYRETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-Oxo-1-phenethyl-pyrrolidine-3-carboxylic acid; 5-oxo-1-phenethylpyrrolidine-3-carboxylic acid; 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 30380-70-2
• MDL Number: MFCD00973748
• PubChem SID: 160993571
• PubChem CID: 207650

CALCULATED PROPERTIES

• Acid pKa: 4.352977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13927768
• LogD (pH = 7.4): -1.887946
• Log P: 1.035853
• Molar Refractivity: 62.6081 cm^3
• Polarizability: 24.225822 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.813

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%