ethyl N-(1,1,1-trifluoro-2-hydroxyheptan-4-yl)carbamate | 1022984-86-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ethyl N-(1,1,1-trifluoro-2-hydroxyheptan-4-yl)carbamate
• CAS: 1022984-86-6
• 化学式: C₁₀H₁₈F₃NO₃
• 分子量: 257.253
• InChiKey: GODHSLCWFJPFDS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  17
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  58.6
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  ethyl N-(1,1,1-trifluoro-2-hydroxyheptan-4-yl)carbamate 在 吡啶 、 氯化亚砜 作用下， 以 甲苯 为溶剂， 以30%的产率得到2-oxo-4-propyl-6-trifluoromethyl-2λ⁴-[1,2,3]oxathiazinane-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  Synthesis and characterization of new trifluoromethyl substituted 3‐ethoxycarbonyl‐ and 3‐pyrimidin‐2‐yl)‐(1,2,3)‐oxathiazinane‐S‐oxides

  摘要：

  Abstractmagnified imageThis paper describes the synthesis and characterization of a new series of 4‐substituted‐3‐ethoxycarbonyl‐6‐trifluoromethyl‐(1,2,3)‐oxathiazinane‐S‐oxides and 3‐(4,6‐diphenyl‐pyrimidin‐2‐yl)‐6‐trifluoromethyl‐(1,2,3)oxathiazinane‐S‐oxides from the cyclization reaction of 4,4,4‐trifluoro‐3‐hydroxybutylcarbamates and 4‐(4,6‐diphenyl‐pyrimidin‐2‐ylamino)‐1,1,1‐trifluoro‐butan‐2‐ols with thionyl chloride. The analysis of the NMR data allowed us to define important features of the molecular structure. Significant chemical and structural differences were observed between the trifluoromethylated oxathiazinanes obtained in this work from other analogue compounds reported in the literature.

  DOI：

  10.1002/jhet.5570450207
• 作为产物：
  描述：

  ethyl N-[(Z)-1,1,1-trifluoro-2-oxohept-3-en-4-yl]carbamate 在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 生成 ethyl N-(1,1,1-trifluoro-2-hydroxyheptan-4-yl)carbamate
  参考文献：
  名称：

  Synthesis and characterization of new trifluoromethyl substituted 3‐ethoxycarbonyl‐ and 3‐pyrimidin‐2‐yl)‐(1,2,3)‐oxathiazinane‐S‐oxides

  摘要：

  Abstractmagnified imageThis paper describes the synthesis and characterization of a new series of 4‐substituted‐3‐ethoxycarbonyl‐6‐trifluoromethyl‐(1,2,3)‐oxathiazinane‐S‐oxides and 3‐(4,6‐diphenyl‐pyrimidin‐2‐yl)‐6‐trifluoromethyl‐(1,2,3)oxathiazinane‐S‐oxides from the cyclization reaction of 4,4,4‐trifluoro‐3‐hydroxybutylcarbamates and 4‐(4,6‐diphenyl‐pyrimidin‐2‐ylamino)‐1,1,1‐trifluoro‐butan‐2‐ols with thionyl chloride. The analysis of the NMR data allowed us to define important features of the molecular structure. Significant chemical and structural differences were observed between the trifluoromethylated oxathiazinanes obtained in this work from other analogue compounds reported in the literature.

  DOI：

  10.1002/jhet.5570450207