tert-butyl (2R)-4,4-diethoxy-2-formylpiperidine-1-carboxylate

• ChemBase编号: 90797
• 分子式: C15H27NO5
• 平均质量: 301.37858
• 单一同位素质量: 301.18892297
• SMILES: O(C1(CCN([C@H](C1)C=O)C(=O)OC(C)(C)C)OCC)CC
• Canonical SMILES: CCOC1(OCC)CCN([C@H](C1)C=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H27NO5/c1-6-19-15(20-7-2)8-9-16(12(10-15)11-17)13(18)21-14(3,4)5/h11-12H,6-10H2,1-5H3/t12-/m1/s1
• InChIKey: UBRBCIWFTCYRNP-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2R)-4,4-diethoxy-2-formylpiperidine-1-carboxylate
• IUPAC传统名: tert-butyl (2R)-4,4-diethoxy-2-formylpiperidine-1-carboxylate
• 别名: tert-Butyl (2S)-4,4-diethoxy-2-formylpiperidine-1-carboxylate; (2S)-4,4-Diethoxypiperidine-2-carboxaldehyde, N1-BOC protected 97%

登记号

• MDL号: MFCD08056287
• PubChem SID: 162077528
• PubChem CID: 26967183

理论计算性质

• Acid pKa: 11.264126
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1705685
• LogD (pH = 7.4): 2.1705098
• Log P: 2.1705692
• 摩尔折射率: 77.957 cm^3
• 极化性: 31.046822 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true