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478837-18-2

478837-18-2 Structure

478837-18-2 Structure
IdentificationBack Directory
[Name]

tert-Butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
[CAS]

478837-18-2
[Synonyms]

N-Boc-3-hydroxy-8-azabicyclo[3.2.1]octane
2-Methyl-2-propanyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
3-hydroxy-8-aza-bicyclo[3.2.1]octane-8-carboxylic acid, tert-butyl ester
8-Azabicyclo[3.2.1]octane-8-carboxylic acid, 3-hydroxy-,1,1-dimethylethyl ester
[Molecular Formula]

C12H21NO3
[MDL Number]

MFCD13568915
[MOL File]

478837-18-2.mol
[Molecular Weight]

227.3
Chemical PropertiesBack Directory
[Boiling point ]

327.9±35.0 °C(Predicted)
[density ]

1.146±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,2-8°C
[pka]

14.79±0.20(Predicted)
[Appearance]

White to off-white Solid
[InChI]

InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h8-10,14H,4-7H2,1-3H3
[InChIKey]

SEGZJJSZYOEABC-UHFFFAOYSA-N
[SMILES]

C12N(C(OC(C)(C)C)=O)C(CC1)CC(O)C2
Spectrum DetailBack Directory
[Spectrum Detail]

tert-Butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate(478837-18-2)1HNMR
Hazard InformationBack Directory
[Synthesis]

N-Boc-Nortropinone

185099-67-6

tert-Butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

478837-18-2

The general procedure for the synthesis of tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate using 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid as a starting material was as follows: sodium borohydride (178 mg, 4.7 mmol) was slowly added to a solution of tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (0.50 g, 2.2 mmol) at room temperature. butyl ester (0.50 g, 2.2 mmol) in a solution of ethanol (10 mL). The reaction mixture was stirred continuously for 1 hour at room temperature. Upon completion of the reaction, the reaction was quenched with saturated ammonium chloride solution (30 mL) followed by extraction with ethyl acetate (3 x 20 mL). The organic phases were combined, washed sequentially with water and brine, dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure to afford the title compound tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (463 mg, 92% yield) as a mixture of endo and exo stereoisomers. The product was analyzed by GC-MS (EI) and the molecular ion peak (M+) of molecular formula C12H21NO3 was 227.

[References]

[1] Patent: WO2010/138490, 2010, A1. Location in patent: Page/Page column 33
[2] Patent: WO2012/71509, 2012, A2. Location in patent: Page/Page column 166
[3] Patent: US2007/249672, 2007, A1. Location in patent: Page/Page column 21
[4] Patent: WO2010/75269, 2010, A1. Location in patent: Page/Page column 44
[5] Patent: WO2010/138487, 2010, A1. Location in patent: Page/Page column 131
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