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240401-27-8

240401-27-8 Structure

240401-27-8 Structure
IdentificationBack Directory
[Name]

2-Oxa-7-azaspiro[3.5]nonane-7-carboxylic acid, 1,1-dimethylethyl ester
[CAS]

240401-27-8
[Synonyms]

240401-27-8
7-Boc-2-oxa-7-azaspiro[3....
7-Boc-2-oxa-7-azaspiro[3.5]nonane,95%
7-Boc-2-oxa-7-azaspiro[3.5]nonane, 95%
2-Oxa-7-azaspiro[3.5]nonane-7-carboxylicacid
benzyl 2-oxa-7-azaspiro[3.5]nonane-7-carboxylate
tert-butyl 2-oxa-7-azaspiro[3.5]nonane-7-carboxylate
1,1-dimethylethyl 2-oxa-7-azaspiro[3,5]nonane-7-carboxylate
2-oxa-7-azaspiro[3,5]nonane-7-carboxylic acid tert-butyl ester
2-Oxa-7-azaspiro[3.5]nonane-7-carboxylic acid, 1,1-diMethylethyl
2-Oxa-7-azaspiro[3.5]nonane-7-carboxylic acid tert-butyl ester 97%
2-Oxa-7-azaspiro[3.5]nonane-7-carboxylic acid, 1,1-dimethylethyl ester
[Molecular Formula]

C12H21NO3
[MDL Number]

MFCD11035887
[MOL File]

240401-27-8.mol
[Molecular Weight]

227.31
Chemical PropertiesBack Directory
[Melting point ]

31-70°C
[Boiling point ]

315.8±42.0 °C(Predicted)
[density ]

1.10
[storage temp. ]

?20°C
[form ]

solid
[pka]

-0.80±0.20(Predicted)
[Appearance]

White to off-white Solid
[InChI]

InChI=1S/C12H21NO3/c1-11(2,3)16-10(14)13-6-4-12(5-7-13)8-15-9-12/h4-9H2,1-3H3
[InChIKey]

YVHPBSHIEPPQDC-UHFFFAOYSA-N
[SMILES]

C1C2(CCN(C(OC(C)(C)C)=O)CC2)CO1
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P280a-P304+P340-P305+P351+P338-P405-P501a
[WGK Germany ]

3
[HS Code ]

2934999090
[Storage Class]

11 - Combustible Solids
Hazard InformationBack Directory
[Uses]

It is used as an active pharmaceutical intermediate.
[Synthesis]

4,4-Bis(hydroxymethyl)-1-piperidinecarboxylic acid 1,1-dimethylethyl ester

374794-84-0

2-Oxa-7-azaspiro[3.5]nonane-7-carboxylic acid, 1,1-dimethylethyl ester

240401-27-8

The general procedure for the synthesis of tert-butyl 2-oxa-7-azaspiro[3.5]nonane-7-carboxylate from tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate was as follows: to a solution of tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate (60.0 g, 244.58 mmol) in anhydrous THF (1.2 L) was slowly added n-butyllithium ( nBuLi, 97.8 mL, 0.245 mol, 2.5 M) and the reaction mixture was stirred for 0.5 h at 0 °C. Subsequently, a solution of anhydrous THF (600 mL) of p-toluenesulfonyl chloride (TsCl, 46.6 g, 0.245 mmol) was added drop-wise, and the reaction process was monitored by thin-layer chromatography (TLC) until the feedstock was completely consumed, and stirring was continued for 1.5 hr at 0 °C. Again n-butyllithium (nBuLi, 97.8 mL, 0.245 mmol, 2.5 M) was added to the reaction mixture at 0 °C and stirred for 0.5 hours at 0 °C. Subsequently, the reaction mixture was warmed to 60 °C and stirred for 1 hour. Upon completion of the reaction, the reaction was quenched by addition of saturated ammonium chloride (NH4Cl, 400 mL) solution at 0 °C. After separation of the organic layer, the aqueous layer was extracted with ethyl acetate (EtOAc, 300 mL x 3). The combined organic phases were washed with brine (800 mL × 2), dried over anhydrous sodium sulfate (Na2SO4) and concentrated under reduced pressure to give the crude product (65 g). The crude product was purified by fast column chromatography (eluent: petroleum ether (PE):ethyl acetate (EtOAc) = 30:1 to 10:1) to afford the target compound 2-oxa-7-azaspiro[3.5]nonane-7-carboxylic acid tert-butyl ester (37.0 g, 66% yield) as a white solid. The structure of the product was confirmed by 1H NMR (CDCl3) and mass spectrometry (MS): 1H NMR (CDCl3): δ1.47 (s, 9H), 1.83 (t, 4H, J=5.6Hz), 3.35 (t, 4H, J=5.6Hz), 4.46 (s, 4H); MS: 127.9 [M-Boc+H]+.

[References]

[1] Tetrahedron Letters, 2011, vol. 52, # 26, p. 3266 - 3270
[2] Patent: CN104557871, 2017, B
Spectrum DetailBack Directory
[Spectrum Detail]

2-Oxa-7-azaspiro[3.5]nonane-7-carboxylic acid, 1,1-dimethylethyl ester(240401-27-8)1HNMR
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