oxalic acid tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate

• ChemBase编号: 294670
• 分子式: C13H24N2O7
• 平均质量: 320.33886
• 单一同位素质量: 320.15835112
• SMILES: O=C(N1CCC(O)(CN)CC1)OC(C)(C)C.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.NCC1(O)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O3.C2H2O4/c1-10(2,3)16-9(14)13-6-4-11(15,8-12)5-7-13;3-1(4)2(5)6/h15H,4-8,12H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: HKSRFBZYCJTGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: oxalic acid tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate
• IUPAC传统名: oxalic acid tert-butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate
• 别名: tert-Butyl 4-(aminomethyl)-4-hydroxypiperidine-1-carboxylate oxalate

登记号

• PubChem SID: 180680201
• PubChem CID: 72183433

理论计算性质

• Acid pKa: 14.34482
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.4347353
• LogD (pH = 7.4): -2.3738692
• Log P: -0.46484092
• 摩尔折射率: 61.2522 cm^3
• 极化性: 24.335554 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%