1204809-89-1|8-(tert-Butoxycarbonyl)-8-azabicyclo[3.2.1]oct-2-ene-3-carboxylic acid| Ambeed

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CAS No. :	1204809-89-1
Formula :	C₁₃H₁₉NO₄
M.W :	253.29
SMILES Code :	O=C(C1=CC(N2C(OC(C)(C)C)=O)CCC2C1)O
MDL No. :	MFCD28401069

Yield	Reaction Conditions	Operation in experiment
94%	With dmap; 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; water; at 120℃; for 5h;Inert atmosphere; Sealed tube;	Example 109 - Preparation of Intermediate 36 The synthesis of Intermediate 36 followed the procedure of General Procedure 24 following: Intermediate 35 Intermediate 36 To a stirred solution of tert-butyl-3-(trifluoromethylsulfonyloxy)-8- azabicyclo[3.2.1]oct-3-ene-8-carboxylate (Intermediate 35, 21 g, 58.8 mmol) in 1,4- dioxane:water (5:1, 125 mL) in a sealed tube was added molybdenum hexacarbonyl (Mo(CO)6, 7.7 g, 29.4 mmol), 4-dimethylaminopyridine (DMAP, 14.3 g, 117.6 mmol), and N,N-diisopropylethylamine (DIEA, 25 mL, 141.2 mmol). After degassing with a stream of argon for 15 minutes, palladium acetate (Pd(OAc)2, 1.3 g, 5.9 mmol) was added, followed by 1,1'-bis(diphenylphosphino)ferrocene (dppf, 3.3 g, 5.9 mmol). The reaction mixture was stirred at 120C for 5 hours. The reaction mixture was filtered through a Celite pad and poured into aqueous sodium bicarbonate (60 mL) and extracted with EtOAc (200 mL). The aqueous layer was acidified with HCl (2N, to pH = 2) and extracted with EtOAc (2 x 200 mL). The combined organic layers were dried over sodium sulfate, filtered and concentrated under reduced pressure to afford 8-(tert-butoxycarbonyl)-8-azabicyclo[3.2.1]oct-3-ene-3-carboxylic acid (Intermediate 36, 14 g, yield: 94%) as a light brown liquid; TLC System: 50% ethyl acetate in hexane. Rf-0.2.
	With dmap; N-ethyl-N,N-diisopropylamine;1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; In 1,4-dioxane; water; at 150℃; for 0.166667h;Microwave irradiation;	8.1/ 8-Azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid 8-tert-butyl ester 3-Trifluoromethanesulfonyloxy-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid tert-butyl ester (2.0 g, 5.6 mmol), hexacarbonylmolybdenum (0.74 g, 2.8 mmol), palladium diacetate (0.13 g, 0.56 mmol), 1,1'-bis(diphenylphosphino)ferrocene (0.31 g, 0.56 mmol), 4-dimethylaminopyridine (1.37 g, 11.2 mmol) and diisopropyl-ethylamine (2.24 ml, 12.9 mmol) are placed in 2.0 ml of water and 12 ml of dioxane in a microwave reaction vessel. The medium is microwave-heated at 150 C. for 10 min. The crude product is taken up with water and with dichloromethane. The organic phase is extracted with a saturated aqueous NaHCO3 solution. The aqueous phase is acidified with KHSO4 and then extracted with ethyl acetate. The organic phase is washed with water and then with a saturated aqueous sodium chloride solution and dried over MgSO4. After concentrating to dryness, 2.7 g of expected 8-aza-bicyclo[3.2.1]oct-2-ene-3,8-dicarboxylic acid 8-tert-butyl ester are obtained. [M+H+]=253

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H261	In contact with water releases flammable gas
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H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 1204809-89-1

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CAS No.: 1204809-89-1

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