ethyl 3-oxopyrrolidine-1-carboxylate

• ChemBase ID: 34950
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: N1(C(=O)OCC)CC(=O)CC1
• Canonical SMILES: CCOC(=O)N1CCC(=O)C1
• InChI: InChI=1S/C7H11NO3/c1-2-11-7(10)8-4-3-6(9)5-8/h2-5H2,1H3
• InChIKey: DQYGBMLEVQLDQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: ethyl 3-oxopyrrolidine-1-carboxylate
• Synonyms: Ethyl 3-oxopyrrolidine-1-carboxylate

Database IDs

• CAS Number: 14891-10-2
• MDL Number: MFCD02093840
• PubChem SID: 160998257
• PubChem CID: 277754

CALCULATED PROPERTIES

• Acid pKa: 18.092592
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.13911349
• LogD (pH = 7.4): 0.13911349
• Log P: 0.13911349
• Molar Refractivity: 38.4075 cm^3
• Polarizability: 14.95568 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%