ChemicalBook--->CAS DataBase List--->346593-03-1

346593-03-1

346593-03-1 Structure

346593-03-1 Structure
IdentificationBack Directory
[Name]

2,2-DiMethyl-4-oxopiperidine-1-carboxylic acid tert-butyl ester
[CAS]

346593-03-1
[Synonyms]

1-Boc-2,2-diMethylpiperidin-4-one
1-tert-Butoxycarbonyl-2,2-dimethyl-4-piperidone
tert-butyl 2,2-dimethyl-4-oxo-1-piperidinecarboxylate
tert-butyl 2,2-diMethyl-4-oxopiperidine-1-carboxylate
2,2-DiMethyl-4-oxopiperidine-1-carboxylic acid tert-butyl ester
1-Piperidinecarboxylic acid, 2,2-dimethyl-4-oxo-, 1,1-dimethylethyl ester
[Molecular Formula]

C12H21NO3
[MDL Number]

MFCD18914358
[MOL File]

346593-03-1.mol
[Molecular Weight]

227.3
Chemical PropertiesBack Directory
[Boiling point ]

303.4±35.0 °C(Predicted)
[density ]

1.035±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,2-8°C
[pka]

-1.46±0.40(Predicted)
[Appearance]

White to off-white Solid
[InChI]

InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-7-6-9(14)8-12(13,4)5/h6-8H2,1-5H3
[InChIKey]

DFWLCLMWDGTEHR-UHFFFAOYSA-N
[SMILES]

N1(C(OC(C)(C)C)=O)CCC(=O)CC1(C)C
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H302
[Precautionary statements ]

P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Spectrum DetailBack Directory
[Spectrum Detail]

2,2-DiMethyl-4-oxopiperidine-1-carboxylic acid tert-butyl ester(346593-03-1)1HNMR
Hazard InformationBack Directory
[Synthesis]

N-(tert-Butoxycarbonyl)-4-piperidone

79099-07-3

Iodomethane

74-88-4

2,2-DiMethyl-4-oxopiperidine-1-carboxylic acid tert-butyl ester

346593-03-1

GENERAL STEPS: N-tert-butoxycarbonyl-4-piperidone (5 g, 25 mmol) was dissolved in tetrahydrofuran (100 mL) and the resulting solution was cooled to 0 °C. Under cooling conditions, sodium hydride (60% dispersed in mineral oil, 2.10 g, 53 mmol) was added all at once and the resulting turbid mixture was stirred for 10 minutes. Subsequently, iodomethane was added slowly and the reaction mixture was gradually warmed up to room temperature with continuous stirring overnight (12 hours). Upon completion of the reaction, the light orange colored mixture was concentrated under reduced pressure. The concentrated residue was extracted by partitioning with ether and water. The aqueous phase was back-extracted with ether and all organic phases were combined, washed sequentially with water and saturated brine, dried over anhydrous sodium sulfate, filtered and concentrated to give a light yellow solid. The solid was ground with a hexane solution of 4% ethyl acetate (50 mL) to afford 1-Boc-2,2-dimethylpiperidin-4-one as a cream-colored solid (1.8 g, 32% yield). The product was characterized by 1H-NMR (CDCl3, 300 MHz): δ 3.73 (t, 2H), 3.43 (br s, 2H), 2.49 (t, 2H), 1.49 (s, 9H), 1.13 (s, 6H).

[References]

[1] Patent: US2005/239781, 2005, A1. Location in patent: Page/Page column 110
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