2-[2-(N-cyclopropylacetamido)-3-methylbutanamido]phenyl 4-cyanobenzoate | 912350-82-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 缩酚酸和缩酚酸环醚类
• 英文名称: 2-[2-(N-cyclopropylacetamido)-3-methylbutanamido]phenyl 4-cyanobenzoate
• 英文别名: [2-[[2-[Acetyl(cyclopropyl)amino]-3-methylbutanoyl]amino]phenyl] 4-cyanobenzoate；[2-[[2-[acetyl(cyclopropyl)amino]-3-methylbutanoyl]amino]phenyl] 4-cyanobenzoate
• CAS: 912350-82-4
• 化学式: C₂₄H₂₅N₃O₄
• 分子量: 419.48
• InChiKey: GNTNOWQWRNFWRJ-UHFFFAOYSA-N

物化性质

• 熔点：
  117.4-118.6 °C
• 沸点：
  703.9±55.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  31
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  99.5
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-[2-(N-cyclopropylacetamido)-3-methylbutanamido]phenyl 4-cyanobenzoate 在 盐酸 作用下， 以 甲醇 为溶剂， 反应 1.0h， 生成 methyl 2-(N-cyclopropylacetamido)-3-methylbutanoate
  参考文献：
  名称：

  Versatile, Fragrant, Convertible Isonitriles

  摘要：

  The metalation of oxazoles leads to ring opening to the isocyanoenolate that can be O-acylated to give the unsaturated isonitriles. These substances undergo conventional multicomponent reactions. The products of their reactions are readily converted to acyl substitution products by treatment with acid and a nucleophile. These unsaturated isonitriles are notable by their simple preparations and, unusually, their nonoffensive odors.

  DOI：

  10.1021/ja0644374
• 作为产物：
  描述：

  对氰基苯甲酰氯 在 正丁基锂 作用下， 以 四氢呋喃 、 甲醇 、 Petroleum ether 为溶剂， 反应 18.58h， 生成 2-[2-(N-cyclopropylacetamido)-3-methylbutanamido]phenyl 4-cyanobenzoate
  参考文献：
  名称：

  Versatile, Fragrant, Convertible Isonitriles

  摘要：

  The metalation of oxazoles leads to ring opening to the isocyanoenolate that can be O-acylated to give the unsaturated isonitriles. These substances undergo conventional multicomponent reactions. The products of their reactions are readily converted to acyl substitution products by treatment with acid and a nucleophile. These unsaturated isonitriles are notable by their simple preparations and, unusually, their nonoffensive odors.

  DOI：

  10.1021/ja0644374

文献信息

• Versatile, Fragrant, Convertible Isonitriles
  作者：Michael C. Pirrung、Subir Ghorai

  DOI：10.1021/ja0644374

  日期：2006.9.1

  The metalation of oxazoles leads to ring opening to the isocyanoenolate that can be O-acylated to give the unsaturated isonitriles. These substances undergo conventional multicomponent reactions. The products of their reactions are readily converted to acyl substitution products by treatment with acid and a nucleophile. These unsaturated isonitriles are notable by their simple preparations and, unusually, their nonoffensive odors.