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Hydrochloric Acid → (2R,4S)-methyl 2-(3,4-difluorophenyl)-4-(3-oxo-2,3-dihydroisoxazol-5-yl)piperidine-1-carboxylate

HRID 1963359
ノート
印刷プレビュー

反応式

HRID 1963359 の反応式
[F:1][C:2]1[CH:3]=[C:4]([C@H:9]2[CH2:14][C@@H:13]([C:15](=[O:22])[CH2:16][C:17](OCC)=[O:18])[CH2:12][CH2:11][N:10]2[C:23]([O:25][CH3:26])=[O:24])[CH:5]=[CH:6][C:7]=1[F:8].[OH-].[Na+].[NH2:29]O.Cl>CO.O>[F:1][C:2]1[CH:3]=[C:4]([C@H:9]2[CH2:14][C@@H:13]([C:15]3[O:22][NH:29][C:17](=[O:18])[CH:16]=3)[CH2:12][CH2:11][N:10]2[C:23]([O:25][CH3:26])=[O:24])[CH:5]=[CH:6][C:7]=1[F:8]
参加物反応条件実験手順後処理出典と根拠反応ノート

参加物

7

反応物 4

HCID 313Hydrochloric AcidHCID 787HydroxylamineHCID 14798Sodium HydroxideHCID 131730378cis-Methyl 2-(3,4-difluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

生成物 1

HCID 68502596(2R,4S)-methyl 2-(3,4-difluorophenyl)-4-(3-oxo-2,3-dihydroisoxazol-5-yl)piperidine-1-carboxylate収率 71.2%

試薬・触媒・溶媒 2

HCID 887Methanol溶媒
HCID 962Water溶媒

反応条件

温度
-40 °C

実験手順

Cis-methyl 2-(3,4-difluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (5.23 g, 14.16 mmol) was dissolved in MeOH (50 mL) and cooled to −40° C. Sodium hydroxide (3.73 mL, 14.16 mmol) dissolved in water (5.00 mL) was added and the reaction stirred at −40° C. for 40 min. Hydroxylamine (0.868 mL, 14.16 mmol) was added and stirring continued for 3.5 h at −40° C. The reaction mixture was then added to a prewarmed 80° C. solution of 6 M hydrogen chloride (73.2 mL, 438.95 mmol) and stirred for 20 min. The solvent was concentrated in vacuo. DCM (200 mL) and water (150 mL) were added, shaken and the phases separated. The aqueous phase was extracted with DCM (150 mL). The combined organic phases were dried with a phase separator and evaporated in vacuo. The compound was purified by preparative HPLC on a Kromasil C8 column (10 μm 250×50 ID mm) using a gradient of 20-60% Acetonitrile in H2O/MeCN/AcOH 95/5/0.2 buffer over 25 minutes with a flow of 100 mL/min. Cis-methyl 2-(3,4-difluorophenyl)-4-(3-oxo-2,3-dihydroisoxazol-5-yl)piperidine-1-carboxylate (3.41 g, 71.2%) was isolated as a white solid. 1H NMR (600 MHz, CDCl3) δ 1.81-1.88 (m, 1H), 2.08-2.18 (m, 1H), 2.19-2.28 (m, 1H), 2.30-2.38 (m, 1H), 3.02-3.11 (m, 1H), 3.32-3.40 (m, 1H), 3.67 (s, 3H), 4.09-4.18 (m, 1H), 5.02-5.08 (m, 1H), 5.56 (s, 1H), 6.86-6.92 (m, 1H), 6.95-7.01 (m, 1H), 7.03-7.10 (m, 1H). MS m/z 339 (M+H)+.

後処理

  1. additionwas added
  2. stirringstirring
  3. waitcontinued for 3.5 h at −40° C
  4. stirringstirred for 20 min
  5. concentrationThe solvent was concentrated in vacuo
  6. additionDCM (200 mL) and water (150 mL) were added
  7. stirringshaken
  8. customthe phases separated
  9. extractionThe aqueous phase was extracted with DCM (150 mL)
  10. customThe combined organic phases were dried with a phase separator
  11. customevaporated in vacuo
  12. customThe compound was purified by preparative HPLC on a Kromasil C8 column (10 μm 250×50 ID mm)
  13. custombuffer over 25 minutes

出典と根拠

ORDレコード
ord-a487a2bdb8474f949b7df28e13178a09
出典データセット
uspto-grants-2013_04
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08415378B2

反応ノート

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