ホームMCPワークベンチSkills
ホームワークベンチ通知マイページ
llms.txt · MCPガイドプライバシーポリシー · 利用規約 · サポートv1.8.0
  1. ホーム
  2. /反応

Toluene → (3R,4R)-benzyl 3-(((2S,6R)-N-((R)-1-(3-(2,5-difluorophenyl)-1-(3-fluorobenzyl)-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropyl)-2,6-dimethylmorpholine-4-carboxamido)methyl)-4-fluoropyrrolidine-1-carboxylate

HRID 1037491
ノート
印刷プレビュー

反応式

HRID 1037491 の反応式
[F:1][C:2]1[CH:7]=[CH:6][C:5]([F:8])=[CH:4][C:3]=1[C:9]1[N:13]=[C:12]([C@H:14]([NH:19][CH2:20][C@H:21]2[C@@H:25]([F:26])[CH2:24][N:23]([C:27]([O:29][CH2:30][C:31]3[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=3)=[O:28])[CH2:22]2)[C:15]([CH3:18])([CH3:17])[CH3:16])[N:11]([CH2:37][C:38]2[CH:43]=[CH:42][CH:41]=[C:40]([F:44])[CH:39]=2)[N:10]=1.C(N(CC)CC)C.C(Cl)(Cl)=[O:53].C1(C)C=CC=CC=1.C(N1C([C@H:75]([N:80]([CH2:84][C@H:85]2[C@@H:89](F)CN(C(OCC3C=CC=CC=3)=O)C2)[C:81](Cl)=[O:82])[C:76](C)(C)[CH3:77])=NC(C2C=C(F)C=CC=2F)=N1)C1C=CC=CC=1.CC1OC(C)CNC1>ClCCl>[F:1][C:2]1[CH:7]=[CH:6][C:5]([F:8])=[CH:4][C:3]=1[C:9]1[N:13]=[C:12]([C@H:14]([N:19]([CH2:20][C@H:21]2[C@@H:25]([F:26])[CH2:24][N:23]([C:27]([O:29][CH2:30][C:31]3[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=3)=[O:28])[CH2:22]2)[C:81]([N:80]2[CH2:84][C@@H:85]([CH3:89])[O:53][C@@H:76]([CH3:77])[CH2:75]2)=[O:82])[C:15]([CH3:18])([CH3:16])[CH3:17])[N:11]([CH2:37][C:38]2[CH:43]=[CH:42][CH:41]=[C:40]([F:44])[CH:39]=2)[N:10]=1
参加物実験手順後処理出典と根拠反応ノート

参加物

8

反応物 6

HCID 1140TolueneHCID 6371PhosgeneHCID 8471TriethylamineHCID 1108622,6-DimethylmorpholineHCID 58473029(3R,4R)-benzyl 3-(((R)-1-(3-(2,5-difluorophenyl)-1-(3-fluorobenzyl)-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropylamino)methyl)-4-fluoropyrrolidine-1-carboxylate
HCID 58473056
(3S,4R)-benzyl 3-((((R)-1-(1-benzyl-3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropyl)(chlorocarbonyl)amino)methyl)-4-fluoropyrrolidine-1-carboxylate

生成物 1

HCID 58473044(3R,4R)-benzyl 3-(((2S,6R)-N-((R)-1-(3-(2,5-difluorophenyl)-1-(3-fluorobenzyl)-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropyl)-2,6-dimethylmorpholine-4-carboxamido)methyl)-4-fluoropyrrolidine-1-carboxylate収率 81%

試薬・触媒・溶媒 1

HCID 6344Dichloromethane溶媒

実験手順

To a solution of (3R,4R)-benzyl 3-(((R)-1-(3-(2,5-difluorophenyl)-1-(3-fluorobenzyl)-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropylamino)methyl)-4-fluoropyrrolidine-1-carboxylate (30 mg, 0.049 mmol) in dichloromethane (450 μL, 0.1 M solution) was added triethylamine (20.6 μL, 0.148 mmol) followed by addition of 20% phosgene in toluene (6.2 μL, 0.059 mmol) at room temperature. After the resulting solution was stirred at room temperature for 15 min (LC/MS (uplc): MH+ 654.3, 1.37 min for (3S,4R)-benzyl 3-((((R)-1-(1-benzyl-3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropyl)(chlorocarbonyl)amino)methyl)-4-fluoropyrrolidine-1-carboxylate), 2,6-dimethylmorpholine (64 mg, 0.558 mmol) was added and stirred for 15 min at room temperature. The reaction mixture was quenched with H2O and extracted with EtOAc. The organic layer was washed with NaHCO3 solution and brine, dried over anhydrous sodium sulfate, filtered and concentrated. After the volatile organic materials were removed in vacuo, the crude product was purified on preparative reverse phase HPLC. The combined fractions of the product were neutralized with saturated NaHCO3 solution, which was then extracted with EtOAc. The organic layer was dried over anhydrous sodium sulfate, filtered and concentrated in vacuo to yield the desired (3R,4R)-benzyl 3-(((2S,6R)—N—((R)-1-(3-(2,5-difluorophenyl)-1-(3-fluorobenzyl)-1H-1,2,4-triazol-5-yl)-2,2-dimethylpropyl)-2,6-dimethylmorpholine-4-carboxamido)methyl)-4-fluoropyrrolidine-1-carboxylate (30 mg, 81%, over 2 steps). LC/MS (uplc): MH+ 751.5, 1.39 min.

後処理

  1. additionwas added
  2. customThe reaction mixture was quenched with H2O
  3. extractionextracted with EtOAc
  4. washThe organic layer was washed with NaHCO3 solution and brine
  5. dry with materialdried over anhydrous sodium sulfate
  6. filtrationfiltered
  7. concentrationconcentrated
  8. customAfter the volatile organic materials were removed in vacuo
  9. customthe crude product was purified on preparative reverse phase HPLC
  10. extractionwas then extracted with EtOAc
  11. dry with materialThe organic layer was dried over anhydrous sodium sulfate
  12. filtrationfiltered
  13. concentrationconcentrated in vacuo

出典と根拠

ORDレコード
ord-b93127021a2546c38f8ad623122ae2f3
出典データセット
uspto-grants-2013_10
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08546434B2

反応ノート

読み込み中…

このページの内容参加物実験手順後処理出典と根拠反応ノート