[4-((tert-butylcarbamoyl)(cyclopropyl)methyl)-5-oxo-2,5-dihydro-isoxazol-3-yl]acetic acid methyl ester | 1206892-72-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [4-((tert-butylcarbamoyl)(cyclopropyl)methyl)-5-oxo-2,5-dihydro-isoxazol-3-yl]acetic acid methyl ester
• 英文别名: methyl 2-[4-[2-(tert-butylamino)-1-cyclopropyl-2-oxoethyl]-5-oxo-2H-1,2-oxazol-3-yl]acetate
• CAS: 1206892-72-9
• 化学式: C₁₅H₂₂N₂O₅
• 分子量: 310.35
• InChiKey: XEDOUNNPGPTKKL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  22
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  93.7
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  [4-((tert-butylcarbamoyl)(cyclopropyl)methyl)-5-oxo-2,5-dihydro-isoxazol-3-yl]acetic acid methyl ester 在 iron(II) sulfate 、 溶剂黄146 、 sodium nitrite 作用下， 以 水 为溶剂， 以9%的产率得到5-tert-butylcarbamoyl-5-cyclopropyl-pent-3-ynoic acid methyl ester
  参考文献：
  名称：

  Unusual Approach to Branched 3-Alkynylamides and to 1,5-Dihydropyrrol-2-ones

  摘要：

  Rare carboxamide branched alkynes such as 11a can be readily obtained by reaction of the electrophilic 4-alkylidene isoxazolinones with isocycanides followed by nitrosative cleavage of the heterocyclic ring. N-lodosuccinimide induced ring closure in the presence of a nucleophile results in the formation of new iodopyrrolinones such as 16c.

  DOI：

  10.1021/ol902472r
• 作为产物：
  描述：

  异氰酸叔丁酯 、 {4-[1-cyclopropyl-methylidene]-5-oxo-4,5-dihydro-isoxazol-3-yl}-acetic acid methyl ester 在 水 作用下， 以 四氢呋喃 为溶剂， 以100%的产率得到[4-((tert-butylcarbamoyl)(cyclopropyl)methyl)-5-oxo-2,5-dihydro-isoxazol-3-yl]acetic acid methyl ester
  参考文献：
  名称：

  Unusual Approach to Branched 3-Alkynylamides and to 1,5-Dihydropyrrol-2-ones

  摘要：

  Rare carboxamide branched alkynes such as 11a can be readily obtained by reaction of the electrophilic 4-alkylidene isoxazolinones with isocycanides followed by nitrosative cleavage of the heterocyclic ring. N-lodosuccinimide induced ring closure in the presence of a nucleophile results in the formation of new iodopyrrolinones such as 16c.

  DOI：

  10.1021/ol902472r