tert-butyl 4-[4-(methoxycarbonyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 42209
• 分子式: C16H26N2O5
• 平均质量: 326.38804
• 单一同位素质量: 326.18417194
• SMILES: N1(C(=O)CC(C1)C(=O)OC)C1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: COC(=O)C1CC(=O)N(C1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H26N2O5/c1-16(2,3)23-15(21)17-7-5-12(6-8-17)18-10-11(9-13(18)19)14(20)22-4/h11-12H,5-10H2,1-4H3
• InChIKey: HDJKYBGHNCMEQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[4-(methoxycarbonyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[4-(methoxycarbonyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
• 别名: tert-Butyl 4-[4-(methoxycarbonyl)-2-oxo-1-pyrrolidinyl]tetrahydro-1(2H)-pyridinecarboxylate; tert-Butyl 4-[4-(methoxycarbonyl)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate; Methyl 1-[1-(tert-butoxycarbonyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylate; 4-[4-(Methoxycarbonyl)-2-oxopyrrolidin-1-yl]piperidine, N-BOC protected

登记号

• CAS号: 937601-48-4
• MDL号: MFCD08689666
• PubChem SID: 162046972
• PubChem CID: 18526033

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.09556373
• LogD (pH = 7.4): 0.09556404
• Log P: 0.095564045
• 摩尔折射率: 83.1611 cm^3
• 极化性: 32.711178 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 98 - 100 °C; 98-100°C

安全信息

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

产品相关信息

• 纯度: >95%