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Trifluoroacetic acid → 5-bromo-N~1~-[(1S,2R,3R)-1-(3,5-difluorobenzyl)-2,3-dihydroxyheptyl]-N~3~,N~3~-dipropylisophthalamide

HRID 1071825
ノート
印刷プレビュー

反応式

HRID 1071825 の反応式
[F:1][C:2]1[CH:3]=[C:4]([CH:23]=[C:24]([F:26])[CH:25]=1)[CH2:5][C@H:6]([NH:15][C:16](=[O:22])OC(C)(C)C)[C@@H:7]([OH:14])[C@H:8]([OH:13])[CH2:9][CH2:10][CH2:11][CH3:12].FC(F)(F)C(O)=O.[Br:34][C:35]1[CH:36]=[C:37]([CH:41]=[C:42]([C:44]([N:46]([CH2:50][CH2:51][CH3:52])[CH2:47][CH2:48][CH3:49])=[O:45])[CH:43]=1)C(O)=O.ON1C2C=CC=CC=2N=N1.C1CN([P+](ON2N=NC3C=CC=CC2=3)(N2CCCC2)N2CCCC2)CC1.F[P-](F)(F)(F)(F)F.CCN(C(C)C)C(C)C>C(Cl)Cl>[Br:34][C:35]1[CH:43]=[C:42]([C:44]([N:46]([CH2:50][CH2:51][CH3:52])[CH2:47][CH2:48][CH3:49])=[O:45])[CH:41]=[C:37]([CH:36]=1)[C:16]([NH:15][C@@H:6]([CH2:5][C:4]1[CH:23]=[C:24]([F:26])[CH:25]=[C:2]([F:1])[CH:3]=1)[C@@H:7]([OH:14])[C@H:8]([OH:13])[CH2:9][CH2:10][CH2:11][CH3:12])=[O:22]
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 6422Trifluoroacetic acidHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 2724699PyBOPHCID 112903703-Bromo-5-[(dipropylamino)carbonyl]Benzoic AcidHCID 11383200tert-butyl (1S,2R,3R)-1-(3,5-difluorobenzyl)-2,3-dihydroxyheptylcarbamate

生成物 1

HCID 9916338
5-bromo-N~1~-[(1S,2R,3R)-1-(3,5-difluorobenzyl)-2,3-dihydroxyheptyl]-N~3~,N~3~-dipropylisophthalamide
収率 92%

試薬・触媒・溶媒 1

HCID 6344Dichloromethane溶媒

実験手順

LiAlH4 (23.6 mL of a 1 M solution in THF) was diluted with THF (50 mL) and cooled to (−78° C.). A solution of N-(tert-butoxycarbonyl)-3,5-difluoro-N-methoxy-N-methyl-L-phenylalaninamide (5.20 g, 15.75 mmol) was dissolved in THF (30 mL) and added to the cold LiAlH4 solution via cannula over 10 mins. The mixture was stirred for 90 mins at −78° C. and the dry-ice/acetone bath was replaced with a dry ice/CCl4 bath. Once the mixture had warmed to approx. −45° C., it was quenched by the careful addition of 0.5 N KHSO4. The mixture was diluted with EtOAc and the organic layer washed with 0.1 N HCl, saturated NaHCO3, and brine, dried (MgSO4), filtered and evaporated in vacuo to afford tert-butyl (1S)-1-(3,5-difluorobenzyl)-2-oxoethylcarbamate as an oil which was used without further purification. In a flame dried, three-necked flask, a mixture of VCl3(THF)3 (11.70 g, 31.50 mmol) and zinc dust (1.29 g, 19.68 mmol) in anhydrous CH2Cl2 (150 mL) was stirred vigorously for 0.5 h to give a green solution. To this mixture, a solution of valeraldehyde (1.84 mL, 1.73 mmol) in anhydrous CH2Cl2 (10 mL) was added over 1 min. A solution of tert-butyl (1S)-1-(3,5-difluorobenzyl)-2-oxoethylcarbamate (prepared above) in anhydrous CH2Cl2 (50 mL) was added over 45 min via a syringe pump. The solution was stirred for an additional 45 min, poured into 10% aqueous sodium tartrate (400 mL) and stirred vigorously overnight. The layers were separated and the aqueous phase was extracted with CH2Cl2 (2×). The combined organic layers were washed with saturated NaHCO3, dried (MgSO4), filtered and concentrated under reduced pressure. The residue was purified via flash chromatography on silica gel using 1:1:2 to 1:1:1 Et2O/CH2Cl2/hexanes to give 2.60 g of tert-butyl (1S,2R,3R)-1-(3,5-difluorobenzyl)-2,3-dihydroxyheptylcarbamate as a solid. MS (ESI+) for C19H29F2NO4 m/z 374 (M+H)+. To a cooled (0-5° C.) solution of tert-butyl (1S,2R,3R)-1-(3,5-difluorobenzyl)-2,3-dihydroxyheptylcarbamate (100 mg, 0.27 mmol) in CH2Cl2 (5 mL) was added trifluoroacetic acid (5 mL). After 15 mins, the ice bath was removed and the solution stirred at ambient temp for 90 min. Volatiles were removed in vacuo and the residue dissolved in ethyl ether (20 mL). Volatiles were removed under reduced pressure and the ether dissolution/evaporation repeated. The oil was dissolved in DMF (5 mL) and cooled (0-5° C.). To this solution was added 3-bromo-5-[(dipropylamino)carbonyl]benzoic acid (96 mg, 0.29 mmol), 1-hydroxybenzotriazole (44 mg, 0.29 mmol), PyBOP (151 mg, 0.29 mmol) followed by DIEA (141 μL, 0.81 mmol). After 20 min., the ice bath was removed and the mixture stirred overnight at ambient temperature. Volatiles were removed in vacuo and the residue partitioned between EtOAc and saturated NaHCO3. The organic layer was washed with saturated NaHCO3, brine, 0.1 N HCl, and brine, dried (MgSO4), filtered and concentrated under reduced pressure. The residue was purified via flash chromatography on silica gel using CH2Cl2 and a gradient of methanol 1-3%) as eluant to afford 5-bromo-N˜1˜-[(1S,2R,3R)-1-(3,5-difluorobenzyl)-2,3-dihydroxyheptyl]-N˜3˜,N˜3˜-dipropylisophthalamide (145 mg) as a solid. MS (ESI+) for C28H37BrF2N2O4 m/z 584 (M+H)+.

後処理

  1. customthe ice bath was removed
  2. customVolatiles were removed in vacuo
  3. dissolutionthe residue dissolved in ethyl ether (20 mL)
  4. customVolatiles were removed under reduced pressure
  5. customthe ether dissolution/evaporation
  6. dissolutionThe oil was dissolved in DMF (5 mL)
  7. temperaturecooled (0-5° C.)
  8. waitAfter 20 min.
  9. customthe ice bath was removed
  10. stirringthe mixture stirred overnight at ambient temperature
  11. customVolatiles were removed in vacuo
  12. customthe residue partitioned between EtOAc and saturated NaHCO3
  13. washThe organic layer was washed with saturated NaHCO3, brine, 0.1 N HCl, and brine
  14. dry with materialdried (MgSO4)
  15. filtrationfiltered
  16. concentrationconcentrated under reduced pressure
  17. customThe residue was purified via flash chromatography on silica gel

出典と根拠

ORDレコード
ord-64ed3002cf8f49e79823da1649251fa2
出典データセット
uspto-grants-2005_06
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US06906104B2

反応ノート

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