(2S)-1-benzyl-5-oxopyrrolidine-2-carboxylic acid

• ChemBase ID: 295103
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C(c1ccccc1)N1[C@@H](CCC1=O)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C12H13NO3/c14-11-7-6-10(12(15)16)13(11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)/t10-/m0/s1
• InChIKey: MOHLVDJRXGVGOM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-benzyl-5-oxopyrrolidine-2-carboxylic acid
• Synonyms: (S)-1-Benzyl-5-oxopyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 7535-59-3
• PubChem SID: 180680634
• PubChem CID: 10900113

CALCULATED PROPERTIES

• Acid pKa: 3.9223964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.52563655
• LogD (pH = 7.4): -2.1433973
• Log P: 1.0584794
• Molar Refractivity: 57.5971 cm^3
• Polarizability: 22.389452 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%