tert-butyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

• ChemBase编号: 288032
• 分子式: C18H30BNO4
• 平均质量: 335.2461
• 单一同位素质量: 335.22678885
• SMILES: CC1(C)C(C)(C)OB(C2=CC3N(C(=O)OC(C)(C)C)C(CC3)C2)O1
• Canonical SMILES: O=C(N1C2CCC1C=C(C2)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C18H30BNO4/c1-16(2,3)22-15(21)20-13-8-9-14(20)11-12(10-13)19-23-17(4,5)18(6,7)24-19/h10,13-14H,8-9,11H2,1-7H3
• InChIKey: JNHGCLCLMOCPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• IUPAC传统名: tert-butyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• 别名: 8-Boc-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene

登记号

• CAS号: 900503-08-4
• PubChem SID: 180673563
• PubChem CID: 53393373

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0957
• LogD (pH = 7.4): 3.0957
• Log P: 3.0957
• 摩尔折射率: 89.241 cm^3
• 极化性: 36.72821 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 97%