ethyl 3-isocyanato-2,2-dimethylpropanoate | 1217350-87-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: ethyl 3-isocyanato-2,2-dimethylpropanoate
• 英文别名: Ethyl 3-isocyanato-2,2-dimethylpropanoate
• CAS: 1217350-87-2
• 化学式: C₈H₁₃NO₃
• 分子量: 171.196
• InChiKey: BUKKFEQLAAAPPR-UHFFFAOYSA-N

物化性质

• 沸点：
  218.1±23.0 °C(Predicted)
• 密度：
  1.00±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  12
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  55.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ethyl 3-isocyanato-2,2-dimethylpropanoate 、 [(2S)-1-氨基-3,3-二甲基-2-丁烷基](2-甲基-2-丙基)氨基甲酸 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以60%的产率得到ethyl 3-[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamoylamino]-2,2-dimethylpropanoate
  参考文献：
  名称：

  Synthesis of sterically hindered 3,5,5-trimethyl 2,6-dioxo tetrahydro pyrimidine as HCV protease inhibitors

  摘要：

  An efficient route for the synthesis of sterically hindered substituted and unsubstituted 2,6-dioxo tetra-hydropyrimidines from amine 1 is described. These analogs are active against HCV NS3 serine protease. The biological data for some of the representative examples are also reported. (C) 2009 Elsevier Ltd All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.12.129
• 作为产物：
  描述：

  光气 、 3-氨基-2,2-二甲基丙酸乙酯 在 碳酸氢钠 作用下， 以 二氯甲烷 为溶剂， 生成 ethyl 3-isocyanato-2,2-dimethylpropanoate
  参考文献：
  名称：

  Synthesis of sterically hindered 3,5,5-trimethyl 2,6-dioxo tetrahydro pyrimidine as HCV protease inhibitors

  摘要：

  An efficient route for the synthesis of sterically hindered substituted and unsubstituted 2,6-dioxo tetra-hydropyrimidines from amine 1 is described. These analogs are active against HCV NS3 serine protease. The biological data for some of the representative examples are also reported. (C) 2009 Elsevier Ltd All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.12.129

文献信息

• [EN] PROCESS FOR THE PREPARATION OF 4-PHENYL-5-ALKOXYCARBONYL-2-THIAZOL-2-YL-1,4-DIHYDROPYRIMIDIN-6-YL]METHYL]-3-OXO-5,6,8,8A-TETRAHYDRO-1H-IMIDAZO[1,5-A]PYRAZIN-2-YL]-CARBOXYLIC ACID<br/>[FR] PROCÉDÉ DE PRÉPARATION D'ACIDE 4-PHÉNYL-5-ALCOXYCARBONYL-2-THIAZOL-2-YL-1,4-DIHYDROPYRIMIDIN-6-YL]MÉTHYL]-3-OXO-5,6,8,8A-TÉTRAHYDRO-1H-IMIDAZO[1,5-A]PYRAZIN-2-YL]-CARBOXYLIQUE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2017140750A1

  公开（公告）日：2017-08-24

  The present invention relates to a process for synthesizing a compound of formula (I), R1 is phenyl, which is unsubstituted or substituted with one, two or three substituents independently selected from halogen and C1-6alkyl; R2 is C1-6alkyl; R3 is -CxH2x-; x is 1, 2, 3, 6 or 7; or pharmaceutically acceptable salt or diastereomer thereof, which is useful for prophylaxis and treatment of a viral disease in a patient relating to hepatitis B infection or a disease caused by hepatitis B infection.

  本发明涉及一种合成化合物的方法，该化合物的结构式为(I)，其中R1是苯基，未取代或取代为一个、两个或三个独立选择自卤素和C1-6烷基的取代基；R2是C1-6烷基；R3是-CxH2x-；x为1、2、3、6或7；或其药用可接受盐或二对映异构体，用于预防和治疗与乙型肝炎感染相关的病毒性疾病或由乙型肝炎感染引起的疾病。
• PROCESS FOR THE PREPARATION OF ENANTIOMERIC DERIVATIVES 4-PHENYL-6-METHYL-5-ALKOXYCARBONYL-2-THIAZOL-2-YL-1,4-DIHYDROPYRIMIDINE
  申请人：F. Hoffmann-La Roche AG

  公开号：EP3954691A1

  公开（公告）日：2022-02-16

  The present invention relates to a process for synthesizing a compound of formula (I), R1 is phenyl, which is unsubstituted or substituted with one, two or three substituents independently selected from halogen and C1-6alkyl; R2 is C1-6alkyl; R3 is -CxH2x-; x is 1, 2, 3, 4, 5, 6 or 7; or pharmaceutically acceptable salt or diastereomer thereof, which is useful for prophylaxis and treatment of a viral disease in a patient relating to hepatitis B infection or a disease caused by hepatitis B infection.

  本发明涉及一种合成式（I）化合物的工艺、 R1是苯基，其未被取代或被一个、两个或三个独立选自卤素和C1-6烷基的取代基取代；R2是C1-6烷基；R3是-CxH2x-；x是1、2、3、4、5、6或7；或其药学上可接受的盐或非对映异构体，该化合物可用于预防和治疗患者与乙型肝炎感染有关的病毒性疾病或由乙型肝炎感染引起的疾病。
• Process for the preparation of 4-phenyl-5-alkoxycarbonyl-2-thiazol-2-yl-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-carboxylic acid
  申请人：Hoffmann-La Roche Inc.

  公开号：US10927116B2

  公开（公告）日：2021-02-23

  The present invention relates to a process for synthesizing a compound of formula (I), R1 is phenyl, which is unsubstituted or substituted with one, two or three substituents independently selected from halogen and C1-6alkyl; R2 is C1-6alkyl; R3 is —CxH2x—; x is 1, 2, 3, 4, 5, 6 or 7; or pharmaceutically acceptable salt or diastereomer thereof, which is useful for prophylaxis and treatment of a viral disease in a patient relating to hepatitis B infection or a disease caused by hepatitis B infection.

  本发明涉及一种合成式（I）化合物的工艺、 R1是苯基，其未被取代或被一个、两个或三个独立选自卤素和C1-6烷基的取代基取代；R2是C1-6烷基；R3是-CxH2x-；x是1、2、3、4、5、6或7；或其药学上可接受的盐或非对映异构体，该化合物可用于预防和治疗患者与乙型肝炎感染有关的病毒性疾病或由乙型肝炎感染引起的疾病。
• PROCESS FOR THE PREPARATION OF 4-PHENYL-5-ALKOXYCARBONYL-2-THIAZOL-2-YL-1,4-DIHYDROPYRIMIDIN-6-YL]METHYL]-3-OXO-5,6,8,8A-TETRAHYDRO-1H-IMIDAZO[1,5-A]PYRAZIN-2-YL]-CARBOXYLIC ACID
  申请人：F. Hoffmann-La Roche AG

  公开号：EP3416966A1

  公开（公告）日：2018-12-26
• PROCESS FOR THE PREPARATION OF [7-[[4-PHENYL-5-ALKOXYCARBONYL-2-THIAZOL-2-YL-1,4-DIHYDROPYRIMIDIN-6-YL]METHYL]-3-OXO-5,6,8,8A-TETRAHYDRO-1H-IMIDAZO[1,5-A]PYRAZIN-2-YL]ALKYL CARBOXYLIC ACIDS
  申请人：F. Hoffmann-La Roche AG

  公开号：EP3416966B1

  公开（公告）日：2021-09-29