ethyl 3-{[(tert-butoxy)carbonyl]amino}-6-oxabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase编号: 812190
• 分子式: C13H21NO5
• 平均质量: 271.30954
• 单一同位素质量: 271.14197278
• SMILES: C12CC(CC1O2)(C(=O)OCC)NC(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1(NC(=O)OC(C)(C)C)CC2C(C1)O2
• InChI: InChI=1S/C13H21NO5/c1-5-17-10(15)13(6-8-9(7-13)18-8)14-11(16)19-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,16)
• InChIKey: RJOKDPCWAVIFKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[(tert-butoxy)carbonyl]amino}-6-oxabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC传统名: ethyl 3-[(tert-butoxycarbonyl)amino]-6-oxabicyclo[3.1.0]hexane-3-carboxylate
• 别名: 3-TERT-BUTOXYCARBONYLAMINO-6-OXA-BICYCLO[3.1.0]HEXANE-3-CARBOXYLIC ACID ETHYL ESTER

理论计算性质

• Acid pKa: 13.196854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9846663
• LogD (pH = 7.4): 0.9846657
• Log P: 0.9846663
• 摩尔折射率: 66.2808 cm^3
• 极化性: 26.679848 Å^3
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%