3-Acetyl-piperidine-1-carboxylic acid tert-butyl ester
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3-Acetyl-piperidine-1-carboxylic acid tert-butyl ester
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CAS No:
858643-92-2
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Formula:
C12H21NO3
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Chemical Name:
3-Acetyl-piperidine-1-carboxylic acid tert-butyl ester
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Synonyms:
3-Acetyl-piperidine-1-carboxylic acid tert-butyl ester;1-Boc-3-acetylpiperidine;tert-butyl 3-acetylpiperidine-1-carboxylate;1-Piperidinecarboxylic acid, 3-acetyl-, 1,1-diMethylethyl ester;3-Acetyl-1-piperidinecarboxylic acid tert-butyl ester
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CAS No:
3-Acetyl-piperidine-1-carboxylic acid tert-butyl ester Basic Attributes
227.30004
227.152145
DTXSID00649514
2933399090
Safety Information
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
3-Acetyl-piperidine-1-carboxylic acid tert-butyl ester Use and Manufacturing
Methylmagnesium bromide (1.4 M in toluene/THF 75/25, 268 mL) was added drop wise to a solution of intermediate 1 (59 g, 0.22 mol) in THF (250 mL) at 0 °C and under nitrogen atmosphere and with the temperature not exceeding 15 °C. After the addition, the reaction mixture was stirred at rt for 1 h. Then the mixture was poured on ice with 100 mL AcOH. The product was extracted with EtStep 2: To a solution of compound B (4.7 g, 17.2 mMol) in 70 ml of THF at 0° C. (under NTo a 50 mL oven-dried round-bottomed flask was added tert-butyl 3- acetylpiperidine-1-carboxylate (480 mg, 2.112 mmol) in THF (4 mL) to give a colorless solution. (4-fluorophenyl)magnesium bromide (2.53 mL, 2.53 mmol) was added dropwise at rt. The mixture was stirred at rt for 30 min. The reaction was quenched with saturated NH4Cl solution and diluted with EtOAc. The layers were separated. The organic layer was dried and concentrated to the crude product as a colorless dense oil (784.2 mg, 100% mass recovery). (2050) MS ESI m/z 346.2 (M+Na)+.
Computed Properties
Molecular Weight:227.30
XLogP3:1.3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:227.15214353
Monoisotopic Mass:227.15214353
Topological Polar Surface Area:46.6
Heavy Atom Count:16
Complexity:281
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3-Acetyl-piperidine-1-carboxylic acid tert-butyl ester
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