methyl 3-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]prop-2-enoate

• ChemBase编号: 51553
• 分子式: C20H31FN2O3Si
• 平均质量: 394.5556432
• 单一同位素质量: 394.20879761
• SMILES: c1(c(nc(cc1)N1CCC(C1)CO[Si](C(C)(C)C)(C)C)F)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1ccc(nc1F)N1CCC(C1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C20H31FN2O3Si/c1-20(2,3)27(5,6)26-14-15-11-12-23(13-15)17-9-7-16(19(21)22-17)8-10-18(24)25-4/h7-10,15H,11-14H2,1-6H3/b10-8+
• InChIKey: GGMHRSYCQVVHIK-CSKARUKUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]prop-2-enoate; methyl (2E)-3-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]prop-2-enoate
• IUPAC传统名: methyl 3-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]prop-2-enoate; methyl (2E)-3-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]prop-2-enoate
• 别名: (E)-Methyl 3-(6-(3-((tert-butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoropyridin-3-yl)acrylate; (E)-Methyl 3-(6-(3-((tert-butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoropyridin-3-yl)acrylate; (E)-Methyl 3-(6-(3-((tert-butyldimethylsilyloxy)me thyl)pyrrolidin-1-yl)-2-fluoropyridin-3-yl)acrylat

登记号

• MDL号: MFCD15530251
• PubChem SID: 162056316
• PubChem CID: 46318068

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.5701976
• LogD (pH = 7.4): 5.5702
• Log P: 5.5702
• 摩尔折射率: 105.3359 cm^3
• 极化性: 41.368843 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

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): C20H31FN2O3Si

详细说明

Sigma Aldrich - ADE000092

Other Notes
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