tert-butyl N-[1-(2H3)methoxypropan-2-yl]carbamate

• ChemBase编号: 163467
• 分子式: C9H19NO3
• 平均质量: 189.25206
• 单一同位素质量: 189.13649347
• SMILES: CC(COC)NC(=O)OC(C)(C)C
• Canonical SMILES: COCC(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C9H19NO3/c1-7(6-12-5)10-8(11)13-9(2,3)4/h7H,6H2,1-5H3,(H,10,11)
• InChIKey: KRGZQPBXNUSHSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[1-(^2H₃)methoxypropan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[1-(^2H₃)methoxypropan-2-yl]carbamate
• 别名: (2-Methoxy-1-methylethyl)-carbamic Acid 1,1-Dimethylethyl Ester-d3; N-tert-Butyloxycarbonyl DL-Alaninol Methyl Ether-d3

登记号

• PubChem SID: 162257602
• PubChem CID: 71314443

理论计算性质

• Acid pKa: 14.677038
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.236238
• LogD (pH = 7.4): 1.236238
• Log P: 1.236238
• 摩尔折射率: 50.2541 cm^3
• 极化性: 19.927256 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Colorless Oil

详细说明

Toronto Research Chemicals - B693517

Used in the preparation of heterocyclic compounds, as integrase inhibiting antiviral agents.