홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /반응

Isobutylamine → 3-(3-Fluoro-4-pyrrolidin-1-ylmethyl-phenyl)-3-hydroxy-cyclobutanecarboxylic acid isobutyl-amide

HRID 1694426
노트
인쇄 미리보기

반응식

HRID 1694426 반응식
[Li]CCCC.Br[C:7]1[CH:18]=[CH:17][C:10]([CH2:11][N:12]2[CH2:16][CH2:15][CH2:14][CH2:13]2)=[C:9]([F:19])[CH:8]=1.[O:20]=[C:21]1[CH2:24][CH:23]([C:25]([OH:27])=O)[CH2:22]1.[CH2:28]([NH2:32])[CH:29]([CH3:31])[CH3:30].C(P1(=O)OP(CCC)(=O)OP(CCC)(=O)O1)CC>C1COCC1>[CH2:28]([NH:32][C:25]([CH:23]1[CH2:22][C:21]([C:7]2[CH:18]=[CH:17][C:10]([CH2:11][N:12]3[CH2:16][CH2:15][CH2:14][CH2:13]3)=[C:9]([F:19])[CH:8]=2)([OH:20])[CH2:24]1)=[O:27])[CH:29]([CH3:31])[CH3:30]
참가 물질반응 조건실험 절차후처리출처 및 근거반응 노트

참가 물질

7

반응물 5

HCID 6558IsobutylamineHCID 111923Propylphosphonic anhydrideHCID 49133583-Oxocyclobutane-1-carboxylic acidHCID 222667231-(4-Bromo-2-fluorobenzyl)pyrrolidineHCID 178418339Butyllithium

생성물 1

HCID 566482293-(3-Fluoro-4-pyrrolidin-1-ylmethyl-phenyl)-3-hydroxy-cyclobutanecarboxylic acid isobutyl-amide
수율 63.6%

시약·촉매·용매 1

HCID 8028Tetrahydrofuran용매2회

반응 조건

온도
-78 °C

실험 절차

A 2.5 M solution of n-BuLi in hexanes (155 ml, 388 mmol) was added over 30 min to a solution of 1-(4-bromo-2-fluoro-benzyl)-pyrrolidine (100 g, 388 mmol) in THF (600 ml) in a 2 L round bottomed flask under a flow of nitrogen at −78° C. The reaction mixture was stirred at −78° C. for 60 min. Then a −78° C. chilled solution of 3-oxocyclobutanecarboxylic acid (22 g, 194 mmol) in THF (264 ml) was cannulated under nitrogen and at −78° C. The mixture was warmed to RT slowly and left stirring for 18 h. Isobutylamine (38.5 mL 388 mmol) and T3P (148 ml, 233 mmol, 50 wt % solution in EtOAc) were added. The mixture was stirred for 60 min and then quenched with 1N NaOH (800 ml) and diluted with another 800 ml of EtOAc. The layers were separated and the aqueous phase was extracted with EtOAc (2×1 L) to recover crude product. This was purified by flash column chromatography using a 75L Biotage™ column eluting with 100% EtOAc, followed with 25%, 30%, and 40% MeOH/EtOAc. The fractions containing the product were combined and concentrated under reduced pressure to obtain a semi solid which was triturated in Et2O and filtered to obtain the title compound as a white solid (43 g, 61% yield).

후처리

  1. customwas cannulated under nitrogen and at −78° C
  2. temperatureThe mixture was warmed to RT slowly
  3. waitleft
  4. stirringstirring for 18 h
  5. stirringThe mixture was stirred for 60 min
  6. customquenched with 1N NaOH (800 ml)
  7. additiondiluted with another 800 ml of EtOAc
  8. customThe layers were separated
  9. extractionthe aqueous phase was extracted with EtOAc (2×1 L)
  10. customto recover crude product
  11. customThis was purified by flash column chromatography
  12. washeluting with 100% EtOAc
  13. additionThe fractions containing the product
  14. concentrationconcentrated under reduced pressure
  15. customto obtain a semi solid which
  16. customwas triturated in Et2O
  17. filtrationfiltered

출처 및 근거

ORD 기록
ord-4287c163e4744432b12d89423b5ae0a4
출처 데이터셋
uspto-grants-2012_04
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08158673B2

반응 노트

불러오는 중…

이 페이지에서참가 물질반응 조건실험 절차후처리출처 및 근거반응 노트