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Hydrochloric Acid → HCID 131730401、化合物

HRID 1963404
ノート
印刷プレビュー

反応式

HRID 1963404 の反応式
[C:1]([C:5]1[S:9][C:8]([CH:10]2[CH2:15][CH:14](C(O)=O)[CH2:13][CH2:12][N:11]2[C:19]([O:21][CH3:22])=[O:20])=[CH:7][CH:6]=1)([CH3:4])([CH3:3])[CH3:2].N1(C(N2C=CN=C2)=O)C=CN=C1.[CH2:35]([O:37][C:38](=[O:43])[CH2:39][C:40](O)=[O:41])[CH3:36].[K].[Cl-].[Mg+2].[Cl-].Cl>C1COCC1>[C:1]([C:5]1[S:9][C:8]([C@H:10]2[CH2:15][C@@H:14]([C:40](=[O:41])[CH2:39][C:38]([O:37][CH2:35][CH3:36])=[O:43])[CH2:13][CH2:12][N:11]2[C:19]([O:21][CH3:22])=[O:20])=[CH:7][CH:6]=1)([CH3:2])([CH3:4])[CH3:3]
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 313Hydrochloric AcidHCID 682631,1'-CarbonyldiimidazoleHCID 70615Monoethyl malonateHCID 5360315Magnesium ChlorideHCID 5462222PotassiumHCID 66731515HCID 66731515、化合物2 回

生成物 1

HCID 131730401
HCID 131730401、化合物
収率 70.4%

試薬・触媒・溶媒 1

HCID 8028Tetrahydrofuran溶媒2 回

実験手順

2-(5-tert-Butylthiophen-2-yl)-1-(methoxycarbonyl)piperidine-4-carboxylic acid (1.125 g, 3.46 mmol) (reference compound 18) was dissolved in THF (30 mL) and di(1H-imidazol-1-yl)methanone (0.911 g, 5.62 mmol) added. The suspension was stirred at room temperature under nitrogen for 6 h (flask 1). In a separate flask 3-ethoxy-3-oxopropanoic acid, potassium salt (1.509 g, 8.82 mmol) and magnesium chloride (0.84 g, 8.82 mmol) were suspended in THF (30 mL) and stirred with an oversized stirring bar at 50° C. under nitrogen for 20 h (flask 2). The white suspension in flask 2 was then added to flask 1. The thick white suspension was stirred at room temperature for 18 h. The reaction mixture was acidified by addition of 3 M HCl to pH 1. The solvent was evaporated in vacuo. MTBE (250 mL) and water were added, shaken and the phases separated. The organic phase was washed with water (200 mL), satd NaHCO3 (200 mL), brine (200 mL), dried with a phase separator and evaporated in vacuo. The residue was purified by automated flash chromatography on a Biotage® KP-SIL 100 g column. A gradient from 10% EtOAc in heptane over 2 CV followed by 10% to 40% of EtOAc in heptane over 9 CV was used as mobile phase. Cis-methyl 2-(5-tert-butylthiophen-2-yl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (0.963 g, 70.4%) was isolated. Cis-isomer: MS m/z 396 (M+H)+

後処理

  1. stirringstirred with an oversized stirring bar at 50° C. under nitrogen for 20 h (flask 2)
  2. additionThe white suspension in flask 2 was then added to flask 1
  3. stirringThe thick white suspension was stirred at room temperature for 18 h
  4. customThe solvent was evaporated in vacuo
  5. additionMTBE (250 mL) and water were added
  6. stirringshaken
  7. customthe phases separated
  8. washThe organic phase was washed with water (200 mL), satd NaHCO3 (200 mL), brine (200 mL)
  9. customdried with a phase separator
  10. customevaporated in vacuo
  11. customThe residue was purified by automated flash chromatography on a Biotage® KP-SIL 100 g column

出典と根拠

ORDレコード
ord-668e65564bc144be8ba49a14ed91a0f9
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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