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

• ChemBase编号: 91010
• 分子式: C15H29NO5
• 平均质量: 303.39446
• 单一同位素质量: 303.20457303
• SMILES: O(C1(OCC)CCN(C(=O)OC(C)(C)C)[C@H](C1)CO)CC
• Canonical SMILES: CCOC1(OCC)CCN([C@H](C1)CO)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H29NO5/c1-6-19-15(20-7-2)8-9-16(12(10-15)11-17)13(18)21-14(3,4)5/h12,17H,6-11H2,1-5H3/t12-/m1/s1
• InChIKey: IWAWSJXEVHALDS-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2R)-4,4-diethoxy-2-(hydroxymethyl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl (2R)-4,4-diethoxy-2-(hydroxymethyl)piperidine-1-carboxylate
• 别名: tert-Butyl (2S)-4,4-diethoxy-2-(hydroxymethyl)piperidine-1-carboxylate; (2S)-4,4-Diethoxy-2-(hydroxymethyl)piperidine, N-BOC protected 97%

登记号

• MDL号: MFCD08056332
• PubChem SID: 162077714
• PubChem CID: 26967392

理论计算性质

• 极化性: 31.587336 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.08071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.008911
• LogD (pH = 7.4): 2.008911
• Log P: 2.008911
• 摩尔折射率: 79.015 cm^3