tert-butyl 3-({[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]oxy}methyl)pyrrolidine-1-carboxylate

• ChemBase编号: 44915
• 分子式: C21H33BN2O5
• 平均质量: 404.30812
• 单一同位素质量: 404.24825257
• SMILES: c1cnc(c(c1)B1OC(C(O1)(C)C)(C)C)OCC1CN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(C1)COc1ncccc1B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C21H33BN2O5/c1-19(2,3)27-18(25)24-12-10-15(13-24)14-26-17-16(9-8-11-23-17)22-28-20(4,5)21(6,7)29-22/h8-9,11,15H,10,12-14H2,1-7H3
• InChIKey: YDXOOIAHGJQCCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-({[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]oxy}methyl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-({[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]oxy}methyl)pyrrolidine-1-carboxylate
• 别名: tert-Butyl 3-((3-(4,4,5,5-tetramethyl-1,3,2-dioxab orolan-2-yl)pyridin-2-yloxy)methyl)pyrrolidine-1-c; tert-Butyl 3-((3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yloxy)methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yloxy)methyl)pyrrolidine-1-carboxylate

登记号

• MDL号: MFCD12922755
• PubChem SID: 162049678
• PubChem CID: 46737875

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8451028
• LogD (pH = 7.4): 3.8451989
• Log P: 3.8452
• 摩尔折射率: 105.6026 cm^3
• 极化性: 43.387848 Å^3
• 极化表面积: 70.12 Å^2

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C21H33BN2O5

详细说明

Sigma Aldrich - ADE000689

Other Notes
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