tert-butyl N-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-fluorophenyl]carbamate

• ChemBase编号: 100751
• 分子式: C16H23BFNO4
• 平均质量: 323.1675232
• 单一同位素质量: 323.17041684
• SMILES: Fc1cc(c(cc1)NC(=O)OC(C)(C)C)B1OCC(CO1)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1B1OCC(CO1)(C)C)F
• InChI: InChI=1S/C16H23BFNO4/c1-15(2,3)23-14(20)19-13-7-6-11(18)8-12(13)17-21-9-16(4,5)10-22-17/h6-8H,9-10H2,1-5H3,(H,19,20)
• InChIKey: NDJMNNBHOSICOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-fluorophenyl]carbamate
• IUPAC传统名: tert-butyl N-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-fluorophenyl]carbamate
• 别名: 2-[(tert-Butoxycarbonyl)amino]-5-fluorobenzeneboronic acid; neopentyl glycol ester; tert-Butyl [2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-fluorophenyl]carbamate; 2-Amino-5-fluorobenzeneboronic acid, neopentyl glycol ester, N-BOC protected

登记号

• MDL号: MFCD07776961
• PubChem SID: 162086636
• PubChem CID: 44717769

理论计算性质

• Acid pKa: 12.561004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0019
• LogD (pH = 7.4): 5.001897
• Log P: 5.0019
• 摩尔折射率: 81.7324 cm^3
• 极化性: 32.950462 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: false

分子性质

安全信息

• 保存注意事项: Irritant/Store under Argon