methyl 3-[(tert-butyldimethylsilyl)oxy]-4-(methylcarbamoyl)butanoate

• ChemBase编号: 163366
• 分子式: C13H27NO4Si
• 平均质量: 289.44328
• 单一同位素质量: 289.17093488
• SMILES: C(=O)(CC(CC(=O)OC)O[Si](C(C)(C)C)(C)C)NC
• Canonical SMILES: CNC(=O)CC(O[Si](C(C)(C)C)(C)C)CC(=O)OC
• InChI: InChI=1S/C13H27NO4Si/c1-13(2,3)19(6,7)18-10(8-11(15)14-4)9-12(16)17-5/h10H,8-9H2,1-7H3,(H,14,15)
• InChIKey: HXKROIHBEBVHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(tert-butyldimethylsilyl)oxy]-4-(methylcarbamoyl)butanoate
• IUPAC传统名: methyl 3-[(tert-butyldimethylsilyl)oxy]-4-(methylcarbamoyl)butanoate
• 别名: 3-[(1,1-Dimethylethyl)dimethylsilyloxy]-5-(1-methylamino)-5-oxopentanoic Acid Methyl Ester; 3-(tert-Butyldimethylsilyloxy)-5-(1-methylamino)-5-oxopentanoic Acid Methyl Ester

登记号

• CAS号: 1076199-67-1
• PubChem SID: 162257501
• PubChem CID: 46780944

理论计算性质

• Acid pKa: 15.8568325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2284
• LogD (pH = 7.4): 1.2284
• Log P: 1.2284
• 摩尔折射率: 70.8356 cm^3
• 极化性: 30.313454 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Liquid