ethyl 1-{[(tert-butoxy)carbonyl]amino}cyclopent-3-ene-1-carboxylate

• ChemBase编号: 812187
• 分子式: C13H21NO4
• 平均质量: 255.31014
• 单一同位素质量: 255.14705816
• SMILES: C1(CC=CC1)(C(=O)OCC)NC(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1(CC=CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO4/c1-5-17-10(15)13(8-6-7-9-13)14-11(16)18-12(2,3)4/h6-7H,5,8-9H2,1-4H3,(H,14,16)
• InChIKey: QCMZWAVXDVWCSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[(tert-butoxy)carbonyl]amino}cyclopent-3-ene-1-carboxylate
• IUPAC传统名: ethyl 1-[(tert-butoxycarbonyl)amino]cyclopent-3-ene-1-carboxylate
• 别名: 1-TERT-BUTOXYCARBONYLAMINO-CYCLOPENT-3-ENECARBOXYLIC ACID ETHYL ESTER

理论计算性质

• Acid pKa: 13.397178
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0682511
• LogD (pH = 7.4): 2.068251
• Log P: 2.0682511
• 摩尔折射率: 67.9637 cm^3
• 极化性: 26.407938 Å^3
• 极化表面积: 64.63 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%