methyl 1-methyl-5-oxopyrrolidine-2-carboxylate

• ChemBase ID: 58814
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: N1(C(C(=O)OC)CCC1=O)C
• Canonical SMILES: CN1C(CCC1=O)C(=O)OC
• InChI: InChI=1S/C7H11NO3/c1-8-5(7(10)11-2)3-4-6(8)9/h5H,3-4H2,1-2H3
• InChIKey: ABAOXDQXQHQRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-5-oxopyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 1-methyl-5-oxopyrrolidine-2-carboxylate
• Synonyms: Methyl 1-methyl-5-oxoprolinate

Database IDs

• MDL Number: MFCD12026427
• PubChem SID: 162063577
• PubChem CID: 566571

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.52009964
• LogD (pH = 7.4): -0.5200996
• Log P: -0.5200996
• Molar Refractivity: 37.7536 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