ethyl 5-oxopyrrolidine-3-carboxylate

• ChemBase ID: 293728
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: O=C(C1CC(=O)NC1)OCC
• Canonical SMILES: CCOC(=O)C1CNC(=O)C1
• InChI: InChI=1S/C7H11NO3/c1-2-11-7(10)5-3-6(9)8-4-5/h5H,2-4H2,1H3,(H,8,9)
• InChIKey: QWMPXTNXXREMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-oxopyrrolidine-3-carboxylate
• IUPAC Traditional name: ethyl 5-oxopyrrolidine-3-carboxylate
• Synonyms: Ethyl 5-oxopyrrolidine-3-carboxylate; 5-OXO-PYRROLIDINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 60298-18-2
• MDL Number: MFCD08274999
• PubChem SID: 180679259
• PubChem CID: 44890818

CALCULATED PROPERTIES

• Acid pKa: 14.25334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6982553
• LogD (pH = 7.4): -0.69825536
• Log P: -0.6982553
• Molar Refractivity: 37.8615 cm^3
• Polarizability: 14.95568 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%