methyl 4-{[(tert-butoxy)carbonyl]amino}cyclopent-2-ene-1-carboxylate

• ChemBase编号: 810536
• 分子式: C12H19NO4
• 平均质量: 241.28356
• 单一同位素质量: 241.13140809
• SMILES: C1(C=CC(C1)NC(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C=CC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-9-6-5-8(7-9)10(14)16-4/h5-6,8-9H,7H2,1-4H3,(H,13,15)
• InChIKey: HKLDTKMTZPXEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(tert-butoxy)carbonyl]amino}cyclopent-2-ene-1-carboxylate
• IUPAC传统名: methyl 4-[(tert-butoxycarbonyl)amino]cyclopent-2-ene-1-carboxylate
• 别名: 4-[[(1,1-DIMETHYLETHOXY)CARBONYL]AMINO]-2-CYCLOPENTENE-1-CARBOXYLIC ACID METHYL ESTER

登记号

• CAS号: 168683-02-1

理论计算性质

• LogD (pH = 7.4): 1.3839647
• Log P: 1.3839648
• 摩尔折射率: 63.1766 cm^3
• 极化性: 24.576635 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.3395195
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3839648

分子性质

产品相关信息

• 纯度: 98%