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Ammonia → (R)-methyl 2-allyl-2-(tert-butoxycarbonylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

HRID 1778587
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HRID 1778587 반응식
[CH2:1]([C@:4]1([CH2:30][CH2:31][CH2:32][CH2:33][B:34]2[O:38][C:37]([CH3:40])([CH3:39])[C:36]([CH3:42])([CH3:41])[O:35]2)[C:9](=[O:10])[O:8][C@@H:7](C2C=CC=CC=2)[C@@H](C2C=CC=CC=2)[N:5]1[C:23]([O:25][C:26]([CH3:29])([CH3:28])[CH3:27])=[O:24])[CH:2]=[CH2:3].C(=O)=O.N.[Li]>CC#N.C1COCC1>[CH2:1]([C@:4]([NH:5][C:23]([O:25][C:26]([CH3:29])([CH3:28])[CH3:27])=[O:24])([CH2:30][CH2:31][CH2:32][CH2:33][B:34]1[O:35][C:36]([CH3:41])([CH3:42])[C:37]([CH3:39])([CH3:40])[O:38]1)[C:9]([O:8][CH3:7])=[O:10])[CH:2]=[CH2:3]
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참가 물질

7

반응물 4

HCID 222AmmoniaHCID 280Carbon DioxideHCID 3028194LithiumHCID 66833488(3R,5R,6S)-tert-butyl 3-allyl-2-oxo-5,6-diphenyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl)morpholine-4-carboxylate

생성물 1

HCID 66833177(R)-methyl 2-allyl-2-(tert-butoxycarbonylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate수율 58%

시약·촉매·용매 2

HCID 6342Acetonitrile용매HCID 8028Tetrahydrofuran용매

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온도
-78 °C

실험 절차

A three-necked RBF equipped with nitrogen inlet tube and dry ice condenser was charged with (3R,5R,6S)-tert-butyl 3-allyl-2-oxo-5,6-diphenyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl)morpholine-4-carboxylate (4.60 g, 8.00 mmol) and THF (10 mL). After cooling the condenser to −78° C. and the flask to −45° C. (CO2 (s), CH3CN), ammonia (80 mL) was condensed into the flask. Once complete, lithium metal (0.55 g, 80 mmol, small pieces) was carefully added over 10 min. After stirring an additional 40 min, the reaction mixture was carefully quenched with NH4Cl (s) until the solution became clear. The bath was removed and the ammonia was allowed to evaporate over night. The resulting residue was diluted with ethyl acetate and washed successively with 0.5 N HCl and saturated aqueous NaCl, dried over MgSO4, filtered and concentrated. The crude product was dissolved in 50% methanol in toluene (80 mL, 0.1 M) and treated with TMSCHN2 (2.0 M in hexanes) until the pale yellow color persisted. With TLC indicating the reaction complete, the excess TMSCHN2 was quenched with acetic acid until the solution became clear. The solution was concentrated, diluted with ethyl acetate and washed successively with saturated aqueous NaHCO3 and saturated aqueous NaCl, dried over MgSO4, filtered and concentrated. Purification by MPLC (1-60% ethyl acetate in heptane over 6 CV) gave (R)-methyl 2-allyl-2-(tert-butoxycarbonylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate as colorless oil (1.9 g, 58%). Rf 0.46 (30% ethyl acetate in heptane); 1H NMR (CDCl3, 300 MHz) δ 5.70-5.52 (m, 1H), 5.49-5.36 (m, 1H), 5.05 (dd, J1=13.8 Hz, J2=1.2 Hz, 1H), 3.73 (s, 3H), 3.09-2.96 (m, 1H), 2.50 (dd, J1=13.8 Hz, J2=7.8 Hz, 1H), 2.29-2.10 (m, 1H), 1.78-1.65 (m, 1H), 1.43 (s, 9H), 1.42-1.26 (m, 4H), 1.23 (s, 12H), 0.74 (t, J=7.5 Hz, 2H); ESI-LCMS m/z calcd for C21H38BNO6: expected 411.3. found 412.3 (M+H)+.

후처리

  1. customA three-necked RBF equipped with nitrogen inlet tube and dry ice condenser
  2. customto −45° C.
  3. customcondensed into the flask
  4. customthe reaction mixture was carefully quenched with NH4Cl (s) until the solution
  5. customThe bath was removed
  6. customto evaporate over night
  7. additionThe resulting residue was diluted with ethyl acetate
  8. washwashed successively with 0.5 N HCl and saturated aqueous NaCl
  9. dry with materialdried over MgSO4
  10. filtrationfiltered
  11. concentrationconcentrated
  12. dissolutionThe crude product was dissolved in 50% methanol in toluene (80 mL, 0.1 M)
  13. additiontreated with TMSCHN2 (2.0 M in hexanes) until the pale yellow color
  14. customthe reaction complete
  15. customthe excess TMSCHN2 was quenched with acetic acid until the solution
  16. concentrationThe solution was concentrated
  17. additiondiluted with ethyl acetate
  18. washwashed successively with saturated aqueous NaHCO3 and saturated aqueous NaCl
  19. dry with materialdried over MgSO4
  20. filtrationfiltered
  21. concentrationconcentrated
  22. customPurification by MPLC (1-60% ethyl acetate in heptane over 6 CV)

출처 및 근거

ORD 기록
ord-f08a7cb2292b4ae686d4ce223c9463bf
출처 데이터셋
uspto-grants-2016_02
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09266908B2

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