rel-(3R,4R)-1-[(tert-butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid

• ChemBase编号: 801070
• 分子式: C12H21NO4
• 平均质量: 243.29944
• 单一同位素质量: 243.14705816
• SMILES: [C@@H]1(CCN(C[C@H]1C)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@H]1C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-8-7-13(6-5-9(8)10(14)15)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9+/m1/s1
• InChIKey: ZFQQTPBWJCJGSV-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: rel-(3R,4R)-1-[(tert-butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid
• IUPAC传统名: rel-(3R,4R)-1-(tert-butoxycarbonyl)-3-methylpiperidine-4-carboxylic acid
• 别名: cis-3-Methyl-piperidine-1,4-dicarboxylic acid 1-tert-butyl ester

理论计算性质

• LogD (pH = 5.5): 0.52129453
• LogD (pH = 7.4): -1.2507838
• Log P: 1.528398
• 摩尔折射率: 62.542 cm^3
• 极化性: 24.582556 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 4.5365653
• 质子受体: 3
• 质子供体: 1

分子性质

产品相关信息

• 纯度: 97%