1-benzyl-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 11317
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C12H13NO3/c14-11-6-10(12(15)16)8-13(11)7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
• InChIKey: VYKQDWPBYULGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-Benzyl-5-oxopyrrolidine-3-carboxylic acid 97%; 1-benzyl-5-oxopyrrolidine-3-carboxylic acid; 1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 5733-86-8; 2168-14-1
• MDL Number: MFCD00085749
• PubChem SID: 160974624
• PubChem CID: 99024

CALCULATED PROPERTIES

• Acid pKa: 4.32765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45151752
• LogD (pH = 7.4): -2.195499
• Log P: 0.74719185
• Molar Refractivity: 57.8531 cm^3
• Polarizability: 22.389456 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Partition Coefficient: 0.588
• Hydrophobicity(logP): 1.392

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%