methyl 2-oxopyrrolidine-3-carboxylate

• ChemBase ID: 291789
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: COC(=O)C1CCNC1=O
• Canonical SMILES: COC(=O)C1CCNC1=O
• InChI: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-7-5(4)8/h4H,2-3H2,1H3,(H,7,8)
• InChIKey: BFDDWABERUPPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxopyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 2-oxopyrrolidine-3-carboxylate
• Synonyms: Methyl 2-oxopyrrolidine-3-carboxylate

Database IDs

• CAS Number: 22049-95-2
• MDL Number: MFCD06254247
• PubChem SID: 180677320
• PubChem CID: 4738123

CALCULATED PROPERTIES

• Acid pKa: 8.43666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.46620122
• LogD (pH = 7.4): -0.50357044
• Log P: -0.69903636
• Molar Refractivity: 33.3187 cm^3
• Polarizability: 13.1389475 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%