methyl 5-oxopyrrolidine-3-carboxylate

• ChemBase ID: 54292
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C1C(CNC1=O)C(=O)OC
• Canonical SMILES: COC(=O)C1CNC(=O)C1
• InChI: InChI=1S/C6H9NO3/c1-10-6(9)4-2-5(8)7-3-4/h4H,2-3H2,1H3,(H,7,8)
• InChIKey: FJRTVLWHONLTLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-oxopyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 5-oxopyrrolidine-3-carboxylate
• Synonyms: 5-Oxo-pyrrolidine-3-carboxylic acid methyl ester; methyl 5-oxopyrrolidine-3-carboxylate

Database IDs

• CAS Number: 35309-35-4
• MDL Number: MFCD08275678
• PubChem SID: 162059055
• PubChem CID: 13118117

CALCULATED PROPERTIES

• Acid pKa: 14.114489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0550632
• LogD (pH = 7.4): -1.0550634
• Log P: -1.0550632
• Molar Refractivity: 33.1129 cm^3
• Polarizability: 13.1389475 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55°C; 58 - 60°C
• Boiling Point: 304.7°C
• Density: 1.204
• Refractive Index: 1.465
• Partition Coefficient: -1.133
• Hydrophobicity(logP): -0.269

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; tech