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

• ChemBase编号: 51849
• 分子式: C17H23N3O6
• 平均质量: 365.38102
• 单一同位素质量: 365.15868547
• SMILES: c1(c(N2CC(NC(=O)OC(C)(C)C)CC2)ccc([N+](=O)[O-])c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1N1CCC(C1)NC(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C17H23N3O6/c1-17(2,3)26-16(22)18-11-7-8-19(10-11)14-6-5-12(20(23)24)9-13(14)15(21)25-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,22)
• InChIKey: DIPUKPJVMBHDPP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16710273
• PubChem SID: 162056612
• PubChem CID: 49757541

理论计算性质

• Acid pKa: 13.696964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6680663
• LogD (pH = 7.4): 2.668066
• Log P: 2.6680663
• 摩尔折射率: 95.226 cm^3
• 极化性: 35.619644 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: 157 - 158 °C; 157-158°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%