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llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
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tert-Butanol → (1S,2R)-ethyl 2-methyl-4-oxocyclopentanecarboxylate

HRID 1969827
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HRID 1969827 반응식
C1C=CC(P(C2C=CC3C(=CC=CC=3)C=2C2C3C(=CC=CC=3)C=CC=2P(C2C=CC=CC=2)C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.CC(C)([O-])C.[Na+].[CH3:53][C:54]1[CH:55]([C:60]([O:62][CH2:63][CH3:64])=[O:61])[CH2:56][C:57](=[O:59])[CH:58]=1.C(O)(C)(C)C>C1(C)C=CC=CC=1.[Cu]Cl>[CH3:53][CH:54]1[CH2:58][C:57](=[O:59])[CH2:56][CH:55]1[C:60]([O:62][CH2:63][CH3:64])=[O:61].[CH3:53][C@@H:54]1[CH2:58][C:57](=[O:59])[CH2:56][C@@H:55]1[C:60]([O:62][CH2:63][CH3:64])=[O:61]
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

8

반응물 4

HCID 6386tert-ButanolHCID 634876Binap, (A+-)-HCID 11332690Ethyl 2-methyl-4-oxocyclopent-2-ene-1-carboxylateHCID 23676156Sodium t-butoxide

생성물 2

HCID 13089479Ethyl 2-methyl-4-oxocyclopentanecarboxylateHCID 13089480(1S,2R)-ethyl 2-methyl-4-oxocyclopentanecarboxylate
수율 88.3%

시약·촉매·용매 2

HCID 62652Cuprous chloride촉매HCID 1140Toluene용매2회

실험 절차

In a 1 L round bottom flask jacketed flask, copper(I) chloride (0.736 g, 7.43 mmol), (S)-(−)-2,2′-bis(diphenylphosphino)-1,1′-binaphthyl (4.63 g, 7.43 mmol), and sodium tert-butoxide (0.714 g, 7.43 mmol) in toluene (250 mL) were added to give a yellow solution. The mixture was stirred at ambient temperature for about 15 min. after which the solution became brown. The solution was cooled to about 5° C. and polymethylhydrosiloxane (14.86 mL, 223 mmol) was added and the solution was stirred at about 5° C. for about 40 min. The solution was cooled to about −15° C. and a solution of ethyl 2-methyl-4-oxocyclopent-2-enecarboxylate (25.00 g, 149 mmol) and tert-butyl alcohol (61.7 mL, 654 mmol) in toluene (250 mL) was added in one portion. The reaction was stirred at −15° C. for 144 h. The reaction mixture was quenched by the addition of 1:1 ethanol/toluene (350 mL) and Celite® 545 (25 g). The mixture was stirred and allowed to warm to ambient temperature. The reaction mixture was concd in vacuo, chasing with heptane. Heptane (350 mL) was added to the residue and solids were removed by filtration. The filtrate was concd in vacuo and the crude product was purified by silica gel chromatography using a gradient of 10 to 50% EtOAc in heptane over 7 column volumes to give ethyl 2-methyl-4-oxocyclopentanecarboxylate (scalemic mixture of diastereomers), predominantly (1S,2R)-ethyl 2-methyl-4-oxocyclopentanecarboxylate (11.2 g, 42% yield) as a colorless oil. 1H NMR (400 MHz, CDCl3) δ 4.19 (qd, J=7.1, 0.6, 2H), 3.17 (ddd, J=8.1, 6.8, 5.6, 1H), 2.76-2.56 (m, 2H), 2.67-2.46 (m, 2H), 2.43-2.29 (m, 2H), 2.16 (ddd, J=18.3, 7.8, 1.7, 1H), 1.29 (t, J=7.2, 3H), 1.06 (d, J=7.0, 3H).

후처리

  1. customIn a 1 L round bottom flask jacketed
  2. customto give a yellow solution
  3. temperatureThe solution was cooled to about 5° C.
  4. stirringthe solution was stirred at about 5° C. for about 40 min
  5. temperatureThe solution was cooled to about −15° C.
  6. stirringThe reaction was stirred at −15° C. for 144 h
  7. customThe reaction mixture was quenched by the addition of 1:1 ethanol/toluene (350 mL) and Celite® 545 (25 g)
  8. stirringThe mixture was stirred
  9. temperatureto warm to ambient temperature
  10. additionHeptane (350 mL) was added to the residue and solids
  11. customwere removed by filtration
  12. customthe crude product was purified by silica gel chromatography

출처 및 근거

ORD 기록
ord-8d0aff8d66f34d3aa4862d79c0072519
출처 데이터셋
uspto-grants-2013_04
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08426411B2

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