methyl 5-oxopyrrolidine-2-carboxylate

• ChemBase ID: 69775
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: N1C(CCC1=O)C(=O)OC
• Canonical SMILES: COC(=O)C1CCC(=O)N1
• InChI: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8)
• InChIKey: HQGPKMSGXAUKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-oxopyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 5-oxopyrrolidine-2-carboxylate
• Synonyms: Methyl 5-oxopyrrolidine-2-carboxylate; Methyl DL-pyroglutamate; Methyl 5-oxo-DL-prolinate

Database IDs

• CAS Number: 54571-66-3
• MDL Number: MFCD03844651
• PubChem SID: 162035500
• PubChem CID: 500249

CALCULATED PROPERTIES

• Acid pKa: 10.9671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.743777
• LogD (pH = 7.4): -0.7438799
• Log P: -0.74377567
• Molar Refractivity: 32.8569 cm^3
• Polarizability: 13.1389475 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%