(4R,E)-4-ethyl-2-cyanomethyl-4,5-dihydro-1,3-oxazole | 409059-95-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑啉类
• 英文名称: (4R,E)-4-ethyl-2-cyanomethyl-4,5-dihydro-1,3-oxazole
• 英文别名: 2-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]acetonitrile
• CAS: 409059-95-6
• 化学式: C₇H₁₀N₂O
• 分子量: 138.169
• InChiKey: HNAJJBBJJUEDDT-ZCFIWIBFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  45.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (4R,E)-4-ethyl-2-cyanomethyl-4,5-dihydro-1,3-oxazole 以 甲苯 为溶剂， 反应 22.0h， 生成 (3R,7R)-8-cyano-6,7-diphenyl-3-ethyl-5-oxo-2,3,6,7-tetrahydro-5H-[1,3]oxazolo[1,3]oxazolo[3,2-c]pyrimidine
  参考文献：
  名称：

  Asymmetric hetero-Diels–Alder reactions. Reactions of oxazolo[3,2- c ]pyrimidines

  摘要：

  Diastereomerically pure oxazolo[3,2-c]pyrimidines can be readily prepared by the reaction of alkenyloxazolines with isocyanates. The mechanism of this transformation has been investigated computationally. These compounds undergo epimerisation upon prolonged heating, a reaction which is consistent with the proposed stepwise mechanism. Hydrolysis reactions of these compounds have been investigated. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(01)01032-8
• 作为产物：
  描述：

  2-氨基丁醇 、 丙二腈 在 溶剂黄146 作用下， 以 乙醇 为溶剂， 以31%的产率得到(4R,E)-4-ethyl-2-cyanomethyl-4,5-dihydro-1,3-oxazole
  参考文献：
  名称：

  Asymmetric hetero-Diels–Alder reactions. Reactions of oxazolo[3,2- c ]pyrimidines

  摘要：

  Diastereomerically pure oxazolo[3,2-c]pyrimidines can be readily prepared by the reaction of alkenyloxazolines with isocyanates. The mechanism of this transformation has been investigated computationally. These compounds undergo epimerisation upon prolonged heating, a reaction which is consistent with the proposed stepwise mechanism. Hydrolysis reactions of these compounds have been investigated. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(01)01032-8