1-tert-butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate

• ChemBase编号: 67546
• 分子式: C13H21NO5
• 平均质量: 271.30954
• 单一同位素质量: 271.14197278
• SMILES: N1(CC(C(=O)CC1)C(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1CN(CCC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO5/c1-5-18-11(16)9-8-14(7-6-10(9)15)12(17)19-13(2,3)4/h9H,5-8H2,1-4H3
• InChIKey: ABBVAMUCDQETDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate
• IUPAC传统名: 1-tert-butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate
• 别名: N-Boc-4-Oxo-3-piperidinecarboxylic acid ethyl ester; Ethyl 1-(tert-butoxycarbonyl)-4-oxopiperidine-3-carboxylate; 1-tert-Butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate; Ethyl 4-oxopiperidine-3-carboxylate, N-BOC protected; 1-tert-Butyl 3-ethyl 4-oxopiperidine-1,3-dicarboxylate; N-BOC-3-CARBOETHOXY-4-PIPERIDONE

登记号

• CAS号: 98977-34-5
• MDL号: MFCD01862189
• PubChem SID: 162033281
• PubChem CID: 6420876

理论计算性质

• Acid pKa: 10.310083
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3106521
• LogD (pH = 7.4): 1.3101323
• Log P: 1.3106588
• 摩尔折射率: 67.9733 cm^3
• 极化性: 26.782541 Å^3
• 极化表面积: 72.91 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: 52-54°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+%; 98%