4-{[(tert-butoxy)carbonyl]amino}piperidine-4-carboxylic acid

• ChemBase编号: 293778
• 分子式: C11H20N2O4
• 平均质量: 244.2875
• 单一同位素质量: 244.14230713
• SMILES: O=C(C1(NC(=O)OC(C)(C)C)CCNCC1)O
• Canonical SMILES: O=C(NC1(CCNCC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O4/c1-10(2,3)17-9(16)13-11(8(14)15)4-6-12-7-5-11/h12H,4-7H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: RAENIWWUAIMXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(tert-butoxy)carbonyl]amino}piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(tert-butoxycarbonyl)amino]piperidine-4-carboxylic acid
• 别名: 4-((tert-Butoxycarbonyl)amino)piperidine-4-carboxylic acid; 4-(BOC-AMINO)PIPERIDINE-4-CARBOXYLIC ACID

登记号

• CAS号: 183673-71-4; 252720-31-3
• PubChem SID: 180679309
• PubChem CID: 1268236

理论计算性质

• LogD (pH = 5.5): -2.2597654
• LogD (pH = 7.4): -2.2557936
• Log P: -2.255391
• 摩尔折射率: 61.0726 cm^3
• 极化性: 24.284832 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.631809
• 质子受体: 4
• 质子供体: 3

分子性质

产品相关信息

• 纯度: 95+%; 98%