1-ethyl-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 17865
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C1(CN(C(=O)C1)CC)C(=O)O
• Canonical SMILES: CCN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C7H11NO3/c1-2-8-4-5(7(10)11)3-6(8)9/h5H,2-4H2,1H3,(H,10,11)
• InChIKey: BNPUQHZYYWBHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-Ethyl-5-oxo-pyrrolidine-3-carboxylic acid; 1-ethyl-5-oxo-3-pyrrolidinecarboxylic acid; 1-ethyl-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 52743-73-4
• MDL Number: MFCD06653411
• PubChem SID: 160981172
• PubChem CID: 4715303

CALCULATED PROPERTIES

• Acid pKa: 4.298359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8465534
• LogD (pH = 7.4): -3.5846615
• Log P: -0.6204733
• Molar Refractivity: 37.9891 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 0.423

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%