methyl 2-(3-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)-5-nitrobenzoate

• ChemBase编号: 51268
• 分子式: C18H25N3O6
• 平均质量: 379.4076
• 单一同位素质量: 379.17433554
• SMILES: c1(c(N2CC(NC(=O)OC(C)(C)C)CCC2)ccc([N+](=O)[O-])c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1N1CCCC(C1)NC(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C18H25N3O6/c1-18(2,3)27-17(23)19-12-6-5-9-20(11-12)15-8-7-13(21(24)25)10-14(15)16(22)26-4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,19,23)
• InChIKey: CQZGZCAGOSAFCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)-5-nitrobenzoate
• IUPAC传统名: methyl 2-{3-[(tert-butoxycarbonyl)amino]piperidin-1-yl}-5-nitrobenzoate
• 别名: methyl 2-{3-[(tert-butoxycarbonyl)amino]piperidino}-5-nitrobenzenecarboxylate; Methyl 2-{3-[(tert-butoxycarbonyl)amino]-piperidino}-5-nitrobenzenecarboxylate; 3-Amino-1-[2-(methoxycarbonyl)-4-nitrophenyl]piperidine, 3-BOC protected; Methyl 2-{3-[(tert-butoxycarbonyl)amino]piperidin-1-yl}-5-nitrobenzoate 95+%

登记号

• CAS号: 1221791-90-7
• MDL号: MFCD16140307
• PubChem SID: 162056031
• PubChem CID: 49757528

理论计算性质

• Acid pKa: 13.795657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1854289
• LogD (pH = 7.4): 3.1854289
• Log P: 3.1854289
• 摩尔折射率: 99.8706 cm^3
• 极化性: 37.445908 Å^3
• 极化表面积: 113.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 107 - 108 °C; 107-108°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%