1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 42210
• 分子式: C15H24N2O5
• 平均质量: 312.36146
• 单一同位素质量: 312.16852188
• SMILES: N1(C(=O)CC(C1)C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H24N2O5/c1-15(2,3)22-14(21)16-6-4-11(5-7-16)17-9-10(13(19)20)8-12(17)18/h10-11H,4-9H2,1-3H3,(H,19,20)
• InChIKey: KEMNWHGXIQXFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[1-(tert-butoxycarbonyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid; 1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[1-(tert-Butoxycarbonyl)-4-piperidinyl]-5-oxo-3-pyrrolidinecarboxylic acid; 1-(tert-Butoxycarbonyl)-4-(4-carboxy-2-oxopyrrolidin-1-yl)piperidine; 1-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-3-carboxy-5-oxopyrrolidine; 1-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid

登记号

• CAS号: 937601-51-9
• MDL号: MFCD04973994
• PubChem SID: 162046973
• PubChem CID: 18526034

理论计算性质

• Acid pKa: 4.015425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5450164
• LogD (pH = 7.4): -3.2004905
• Log P: -0.05033001
• 摩尔折射率: 78.392 cm^3
• 极化性: 30.644938 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 164 - 165 °C; 164-165°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%