(1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate

• ChemBase ID: 159024
• Molecular Formular: C9H13NO4
• Molecular Mass: 199.20382
• Monoisotopic Mass: 199.0844579
• SMILES: C1CC(=O)N(C1COC(=O)C)C(=O)C
• Canonical SMILES: CC(=O)OCC1CCC(=O)N1C(=O)C
• InChI: InChI=1S/C9H13NO4/c1-6(11)10-8(3-4-9(10)13)5-14-7(2)12/h8H,3-5H2,1-2H3
• InChIKey: KVECWXYLPNBJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate
• IUPAC Traditional name: (1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate
• Synonyms: 1-Acetyl-5-[(acetyloxy)methyl]-2-pyrrolidinone; 5-Acetoxymethyl-N-acetyl-2-pyrrolidinone

Database IDs

• CAS Number: 887352-10-5
• PubChem SID: 162253159
• PubChem CID: 4074032

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7802105
• LogD (pH = 7.4): -0.7802105
• Log P: -0.7802105
• Molar Refractivity: 46.9378 cm^3
• Polarizability: 18.74547 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate
• Apperance: Waxy Solid
• Boiling Point: 125-128°C/1Hg

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - A166750

5-Acetoxymethyl-N-acetyl-2-pyrrolidinone is an intermediate in the preparation of N-acyl-5-[(1-acyloxy)alkyl]pyrrolidin-2-ones as intermediates for aminobutyric acid transaminase inhibitors.