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Hydrochloric Acid → (2S,4R)-4-benzamido-1-(2-((tert-butoxycarbonyl)amino)acetyl)pyrrolidine-2-carboxylic acid

HRID 1423858
ノート
印刷プレビュー

反応式

HRID 1423858 の反応式
[C:1]([NH:9][C@H:10]1[CH2:14][N:13]([C:15](=[O:25])[CH2:16][NH:17][C:18]([O:20][C:21]([CH3:24])([CH3:23])[CH3:22])=[O:19])[C@H:12]([C:26]([O:28]C)=[O:27])[CH2:11]1)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[OH-].[Na+].Cl>CO>[C:1]([NH:9][C@H:10]1[CH2:14][N:13]([C:15](=[O:25])[CH2:16][NH:17][C:18]([O:20][C:21]([CH3:24])([CH3:22])[CH3:23])=[O:19])[C@H:12]([C:26]([OH:28])=[O:27])[CH2:11]1)(=[O:8])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1
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

5

反応物 3

HCID 313Hydrochloric AcidHCID 14798Sodium HydroxideHCID 25001500Methyl (2S,4R)-4-benzamido-1-((tert-butoxycarbonyl)glycyl)pyrrolidine-2-carboxylate

生成物 1

HCID 16738323(2S,4R)-4-benzamido-1-(2-((tert-butoxycarbonyl)amino)acetyl)pyrrolidine-2-carboxylic acid収率 85%

試薬・触媒・溶媒 1

HCID 887Methanol溶媒

反応条件

温度
35 °C

実験手順

A suspension of (2S,4R)-methyl 4-benzamido-1-(2-(tert-butoxycarbonyl-amino)acetyl)pyrrolidine-2-carboxylate (800 g, 1.97 moles) in MeOH (6.5 L) was heated to 35° C. for dissolution. The solution was cooled to 12° C. A solution of NaOH (prepared from 273 g of 50% aq NaOH and 1.7 kg of water) was added dropwise, while keeping reaction mixture temperature at 10-15° C. The reaction was stirred at 10-15° C. for 1 h and was monitored by HPLC. When the reaction was deemed to be complete (<0.5% of starting material) by HPLC, a solution of 2N HCl (1 L) was added slowly while maintaining the reaction mixture temperature below 20° C. MeOH was removed under vacuum and EtOAc (11.5 L) was charged. More 2N HCl was added to adjust the solution to pH 1-2. The organic phase was separated and washed with water (2×0.8 L). Ethyl acetate was distilled under vacuum until the batch volume reached about 3.5 L. Acetone (6.5 L) was added. Acetone was distilled at atmospheric pressure until the final volume reached about 3.5 L. The mixture was cooled to 45° C. Heptane (3.3 L) was added over 10 min at 45-50° C. The resulting slurry was cooled to room temperature over 30 min, and stirred at room temperature for 1 h. The white solid was filtered and washed with acetone (2×1 L). The wet cake was dried under vacuum to give 650 g of product (85%). The HPLC area purity was >99%. 1H NMR (DMSO-d6, δ, ppm, two conformers): 12.6 (bs, 1H), 8.63 and 8.56 (two doublets, J=6.9 Hz, 1H), 7.86-7.82 (m, 2H), 7.57-7.45 (m, 3H), 6.88-6.80 and 6.49 (two multiplets, 1H), 4.66-4.59 (m, 1H), 4.43-4.38 (m. 1H), 3.87-3.64 (m, 3H), 3.48-3.42 (m, 1H), 2.39-2.11 (m, 2H), 1.38 (s, 9H); MS (m/z, positive ESI) for M+H: 392; for M+Na: 41. MS (m/z, positive ESI) for M+H: 392; for M+Na: 414.

後処理

  1. temperatureThe solution was cooled to 12° C
  2. customreaction mixture temperature at 10-15° C
  3. temperaturewhile maintaining the reaction mixture temperature below 20° C
  4. customMeOH was removed under vacuum and EtOAc (11.5 L)
  5. additionwas charged
  6. additionMore 2N HCl was added
  7. customThe organic phase was separated
  8. washwashed with water (2×0.8 L)
  9. distillationEthyl acetate was distilled under vacuum until the batch volume
  10. additionAcetone (6.5 L) was added
  11. distillationAcetone was distilled at atmospheric pressure until the final volume
  12. temperatureThe mixture was cooled to 45° C
  13. additionHeptane (3.3 L) was added over 10 min at 45-50° C
  14. temperatureThe resulting slurry was cooled to room temperature over 30 min
  15. stirringstirred at room temperature for 1 h
  16. filtrationThe white solid was filtered
  17. washwashed with acetone (2×1 L)
  18. customThe wet cake was dried under vacuum

出典と根拠

ORDレコード
ord-04c6571eadc94d22b451364e6be10fd3
出典データセット
uspto-grants-2015_01
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08927590B2

反応ノート

読み込み中…

このページの内容参加物反応条件実験手順後処理出典と根拠反応ノート