3-Oxo-2-[1-(1H-pyrrol-2-yl)-meth-(Z)-ylidene]-butyric acid methyl ester | 136814-20-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 3-Oxo-2-[1-(1H-pyrrol-2-yl)-meth-(Z)-ylidene]-butyric acid methyl ester
• CAS: 136814-20-5
• 化学式: C₁₀H₁₁NO₃
• 分子量: 193.202
• InChiKey: SKKREPLKNFWPLP-TWGQIWQCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.16
• 重原子数：
  14.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  59.16
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  methyl N-(2-hydroxyethylamino)crotonate 、 3-Oxo-2-[1-(1H-pyrrol-2-yl)-meth-(Z)-ylidene]-butyric acid methyl ester 以 甲醇 为溶剂， 反应 24.0h， 以32%的产率得到dimethyl 7-(2-pyrrolyl)-5,8a-dimethyl-2,3,7,8-tetrahydro-7H-oxazolo<3,2-a>pyridin-6,8-dicarboxylate
  参考文献：
  名称：

  2,3,8,8a-Tetrahydro-7H-oxazolo[3,2-a]pyridine: A new heterocyclic system

  摘要：

  Compounds with the previously unreported skeleton of 2,3,8,8a-tetrahydro-7H-oxazolo [3,2-a]pyridine were prepared by reactions between alpha,beta-unsaturated ketones or aldehydes and N-hydroxyethylenamines of acetoacetate esters. Other compounds like 1,4-dihydropyridines, aminocyclohexene and cyclohexadiene derivatives were also formed as minor products.

  DOI：

  10.1016/s0040-4020(01)86577-7