methyl 4-{[(tert-butoxy)carbonyl](methyl)amino}piperidine-2-carboxylate

• ChemBase编号: 811191
• 分子式: C13H24N2O4
• 平均质量: 272.34066
• 单一同位素质量: 272.17360726
• SMILES: C1(CCNC(C1)C(=O)OC)N(C)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1NCCC(C1)N(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)15(4)9-6-7-14-10(8-9)11(16)18-5/h9-10,14H,6-8H2,1-5H3
• InChIKey: CCOAFXUJNHQVBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(tert-butoxy)carbonyl](methyl)amino}piperidine-2-carboxylate
• IUPAC传统名: methyl 4-[(tert-butoxycarbonyl)(methyl)amino]piperidine-2-carboxylate
• 别名: 4-(TERT-BUTOXYCARBONYL-METHYL-AMINO)-PIPERIDINE-2-CARBOXYLIC ACID METHYL ESTER

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22655605
• LogD (pH = 7.4): 0.5419876
• Log P: 0.5699064
• 摩尔折射率: 70.4439 cm^3
• 极化性: 28.184807 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%