tert-butyl N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate

• ChemBase编号: 289845
• 分子式: C17H30BNO4
• 平均质量: 323.2354
• 单一同位素质量: 323.22678885
• SMILES: O=C(OC(C)(C)C)NC1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCC(=CC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H30BNO4/c1-15(2,3)21-14(20)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18/h8,13H,9-11H2,1-7H3,(H,19,20)
• InChIKey: BQDDQHLYCAQNMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate
• IUPAC传统名: tert-butyl N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate
• 别名: tert-Butyl (4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl)carbamate; TERT-BUTYL 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)CYCLOHEX-3-ENYLCARBAMATE

登记号

• CAS号: 1251732-64-5
• MDL号: MFCD12032216
• PubChem SID: 180675376
• PubChem CID: 66570714

理论计算性质

• Acid pKa: 14.945723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.101
• LogD (pH = 7.4): 3.101
• Log P: 3.101
• 摩尔折射率: 86.4891 cm^3
• 极化性: 35.613903 Å^3
• 极化表面积: 56.79 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+%; 98%