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

• ChemBase编号: 159024
• 分子式: C9H13NO4
• 平均质量: 199.20382
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate
• IUPAC传统名: (1-acetyl-5-oxopyrrolidin-2-yl)methyl acetate
• 别名: 1-Acetyl-5-[(acetyloxy)methyl]-2-pyrrolidinone; 5-Acetoxymethyl-N-acetyl-2-pyrrolidinone

登记号

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

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7802105
• LogD (pH = 7.4): -0.7802105
• Log P: -0.7802105
• 摩尔折射率: 46.9378 cm^3
• 极化性: 18.74547 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane; Ethyl Acetate
• 外观: Waxy Solid
• 沸点: 125-128°C/1Hg

产品相关信息

• 纯度: 98%

详细说明

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.