5-Hydroxymethyl-3-methyl-1H-pyrrole-2,4-dicarboxylic acid 4-tert-butyl ester 2-propyl ester | 583867-07-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 5-Hydroxymethyl-3-methyl-1H-pyrrole-2,4-dicarboxylic acid 4-tert-butyl ester 2-propyl ester
• 英文别名: 4-O-tert-butyl 2-O-propyl 5-(hydroxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
• CAS: 583867-07-6
• 化学式: C₁₅H₂₃NO₅
• 分子量: 297.351
• InChiKey: SSWRFZSEIVUPRU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  21
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  88.6
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  乙酰氯 、 5-Hydroxymethyl-3-methyl-1H-pyrrole-2,4-dicarboxylic acid 4-tert-butyl ester 2-propyl ester 在 吡啶 作用下， 以 四氢呋喃 为溶剂， 以95%的产率得到5-Acetoxymethyl-3-methyl-1H-pyrrole-2,4-dicarboxylic acid 4-tert-butyl ester 2-propyl ester
  参考文献：
  名称：

  2,4-Dicarboxy-pyrroles as selective non-Competitive mGluR1 antagonists: further characterization of 3,5-Dimethyl pyrrole-2,4-dicarboxylic acid 2-propyl ester 4-(1,2,2-Trimethyl-propyl) ester and structure–Activity relationships

  摘要：

  Following the disclosure of 3,5-dimethyl pyrrole-2,4-dicarboxylic acid 2-propyl ester 4-(1,2,2-trimethyl-propyl) ester [3,5-dimethyl PPP] as a potent and selective mGluR1 non-competitive antagonist, we report here further in vivo characterization of this important toot and disclose the investigation of the C-5 position, which led to very potent compounds. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00396-2
• 作为产物：
  描述：

  4-O-tert-butyl 2-O-propyl 5-formyl-3-methyl-1H-pyrrole-2,4-dicarboxylate 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 以95%的产率得到5-Hydroxymethyl-3-methyl-1H-pyrrole-2,4-dicarboxylic acid 4-tert-butyl ester 2-propyl ester
  参考文献：
  名称：

  2,4-Dicarboxy-pyrroles as selective non-Competitive mGluR1 antagonists: further characterization of 3,5-Dimethyl pyrrole-2,4-dicarboxylic acid 2-propyl ester 4-(1,2,2-Trimethyl-propyl) ester and structure–Activity relationships

  摘要：

  Following the disclosure of 3,5-dimethyl pyrrole-2,4-dicarboxylic acid 2-propyl ester 4-(1,2,2-trimethyl-propyl) ester [3,5-dimethyl PPP] as a potent and selective mGluR1 non-competitive antagonist, we report here further in vivo characterization of this important toot and disclose the investigation of the C-5 position, which led to very potent compounds. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00396-2