benzyl (2-(diethoxyphosphoryl)-1,1,1-trifluoropent-4-yn-2-yl)(prop-2-yn-1-yl)carbamate | 1452510-58-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: benzyl (2-(diethoxyphosphoryl)-1,1,1-trifluoropent-4-yn-2-yl)(prop-2-yn-1-yl)carbamate
• 英文别名: benzyl N-(2-diethoxyphosphoryl-1,1,1-trifluoropent-4-yn-2-yl)-N-prop-2-ynylcarbamate
• CAS: 1452510-58-5
• 化学式: C₂₀H₂₃F₃NO₅P
• 分子量: 445.375
• InChiKey: QYKGOSOAHSXVGI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  30
• 可旋转键数：
  11
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  65.1
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  benzyl (2-(diethoxyphosphoryl)-1,1,1-trifluoropent-4-yn-2-yl)(prop-2-yn-1-yl)carbamate 、 乙炔 在 chloro(1,5-cyclooctadiene)(pentamethylcyclopentadiene)ruthenium(II) 作用下， 以 二氯甲烷 为溶剂， 反应 8.0h， 以62%的产率得到benzyl 3-(diethoxyphosphoryl)-3-(trifluoromethyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
  参考文献：
  名称：

  Synthesis of CF3-Containing 1,2,3,4-Tetrahydroisoquinoline-3-Phosphonates via Regioselective Ruthenium-Catalyzed Co-cyclotrimerization of 1,7-Aza­diynes

  摘要：

  An efficient access to novel trifluoromethyl-substituted phosphonate analogues of 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (TIC) derivatives based on regioselective ruthenium-catalyzed co-cyclotrimerization of functionalized 1,7-diynes with various alkynes has been developed using RuClCp*cod and preferably Grubbs second-generation catalysts.

  DOI：

  10.1055/s-0033-1339173
• 作为产物：
  描述：

  diethyl 1-(benzyloxycarbonylamino)-1-trifluoromethylbut-3-yne-1-ylphosphonate 、 3-溴丙炔 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 14.0h， 以89%的产率得到benzyl (2-(diethoxyphosphoryl)-1,1,1-trifluoropent-4-yn-2-yl)(prop-2-yn-1-yl)carbamate
  参考文献：
  名称：

  Synthesis of CF3-Containing 1,2,3,4-Tetrahydroisoquinoline-3-Phosphonates via Regioselective Ruthenium-Catalyzed Co-cyclotrimerization of 1,7-Aza­diynes

  摘要：

  An efficient access to novel trifluoromethyl-substituted phosphonate analogues of 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (TIC) derivatives based on regioselective ruthenium-catalyzed co-cyclotrimerization of functionalized 1,7-diynes with various alkynes has been developed using RuClCp*cod and preferably Grubbs second-generation catalysts.

  DOI：

  10.1055/s-0033-1339173