CAS No.181269-69-2,1-BOC-3-METHYL-PIPERIDIN-4-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	181269-69-2
Name:	1-BOC-3-METHYL-PIPERIDIN-4-ONE
Article Data:	27

Formula:	C₁₁H₁₉NO₃
Molecular Weight:	213.277
Synonyms:	1-tert-Butoxycarbonyl-3-methyl-4-piperidone;3-Methyl-4-oxopiperidine-1-carboxylic acid tert-butyl ester;N-tert-Butoxycarbonyl-3-methyl-4-piperidone;tert-Butyl3-methyl-4-oxo-1-piperidinecarboxylate;
Density:	1.06 g/cm³
Boiling Point:	298.758 °C at 760 mmHg
Flash Point:	134.485 °C
PSA:	46.61000
LogP:	1.77030

Synthetic route

: 34737-89-8
1-Benzyl-3-methyl-4-piperidon

: 24424-99-5
di-tert-butyl dicarbonate

: 181269-69-2
tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate

Conditions

Conditions	Yield
With hydrogen; palladium dihydroxide In ethyl acetate under 2068.65 Torr; for 24h;	100%
With hydrogen; palladium 10% on activated carbon In ethanol at 20℃; under 2585.81 Torr; for 4h;	97%
With hydrogen; palladium(II) hydroxide In methanol at 20℃; under 2844.39 Torr;	95%

: 79099-07-3
N-tert-butyloxycarbonylpiperidin-4-one

: 74-88-4
methyl iodide

: 181269-69-2
tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate

Conditions

Conditions	Yield
Stage #1: N-tert-butyloxycarbonylpiperidin-4-one With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere; Stage #2: methyl iodide In tetrahydrofuran at -78 - 20℃; for 3h;	45%
Stage #1: N-tert-butyloxycarbonylpiperidin-4-one With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 1h; Inert atmosphere; Stage #2: methyl iodide In tetrahydrofuran at 20℃; for 3h;	28%
Stage #1: N-tert-butyloxycarbonylpiperidin-4-one With potassium hexamethylsilazane In tetrahydrofuran; toluene at 20℃; for 2h; Stage #2: methyl iodide In tetrahydrofuran; toluene at 20℃;	22.5%
Stage #1: N-tert-butyloxycarbonylpiperidin-4-one With sodium hydride In tetrahydrofuran; mineral oil at 20℃; Stage #2: methyl iodide In tetrahydrofuran; mineral oil	16%
Stage #1: N-tert-butyloxycarbonylpiperidin-4-one With sodium hydride In tetrahydrofuran at 20℃; for 0.5h; Stage #2: methyl iodide In tetrahydrofuran at 20℃; for 18h;	10%

: 5773-58-0
3-methyl-4-piperidone

: 24424-99-5
di-tert-butyl dicarbonate

: 181269-69-2
tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate

Conditions

Conditions	Yield
With N,N-dimethylethylenediamine In dichloromethane at 20℃; for 2.5h;
With dmap; triethylamine In tetrahydrofuran; water at 20℃; for 18h;

: 24424-99-5
di-tert-butyl dicarbonate

: 181269-69-2
tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate

Conditions

Conditions	Yield
Stage #1: 1-Benzyl-3-methyl-4-piperidon With hydrogenchloride; hydrogen; palladium dihydroxide In 1,4-dioxane; methanol under 2585.81 Torr; Stage #2: di-tert-butyl dicarbonate With triethylamine In tetrahydrofuran for 2h;

: 24424-99-5
di-tert-butyl dicarbonate

: 1159982-52-1
C14H23NO5

: 181269-69-2
tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate

Conditions

Conditions	Yield
Stage #1: C14H23NO5 With hydrogenchloride In water for 48h; Reflux; Stage #2: di-tert-butyl dicarbonate With sodium carbonate In tetrahydrofuran; water

: 181269-69-2
tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate

: 181269-70-5
tert-Butyl 4-hydroxy-3-methylpiperidine-1-carboxylate

Conditions

Conditions	Yield
With sodium tetrahydroborate In methanol at 0 - 20℃; for 3.5h;	100%
With methanol; sodium tetrahydroborate at 0 - 25℃; for 3.5h;	100%
With sodium tetrahydroborate In ethanol at 0℃; for 0.5h;	88%

: 37595-74-7
N,N-phenylbistrifluoromethane-sulfonimide

: 181269-69-2
tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate

: 1240971-20-3
3-methyl-4-trifluoromethanesulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester

Conditions

Conditions	Yield
Stage #1: tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate With lithium hexamethyldisilazane In tetrahydrofuran at -78℃; for 1.5h; Stage #2: N,N-phenylbistrifluoromethane-sulfonimide In tetrahydrofuran at -78 - 25℃; for 2.5h;	97%
Stage #1: tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate With sodium hexamethyldisilazane In tetrahydrofuran at -78℃; for 1.5h; Stage #2: N,N-phenylbistrifluoromethane-sulfonimide In tetrahydrofuran at 20℃; for 16h;	78%
Stage #1: tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate With lithium hexamethyldisilazane In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere; Stage #2: N,N-phenylbistrifluoromethane-sulfonimide In tetrahydrofuran at -78 - 0℃; for 1h;	61%
Stage #1: tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 0.666667h; Stage #2: N,N-phenylbistrifluoromethane-sulfonimide In tetrahydrofuran at -78 - 25℃; for 3h;	198 mg
Stage #1: tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate With lithium hexamethyldisilazane In tetrahydrofuran at -70℃; for 1h; Inert atmosphere; Stage #2: N,N-phenylbistrifluoromethane-sulfonimide In tetrahydrofuran at -70 - 0℃; for 4h;

: 181269-69-2
tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate

: (S)-2-(2-(methylsulfonyl)ethyl)pyrrolidine hydrochloride

: C13H26N2O2S*ClH

Conditions

Conditions	Yield
Stage #1: tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate; (S)-2-(2-(methylsulfonyl)ethyl)pyrrolidine hydrochloride With sodium tris(acetoxy)borohydride In 1,2-dichloro-ethane at 20℃; for 6h; Stage #2: With hydrogenchloride In 1,4-dioxane; dichloromethane at 20℃; for 4h;	96%

: 181269-69-2
tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate

: 1191250-62-0
diethyl {3-[(5-chloropyridin-2-yl)oxy]benzyl}phosphonate

: 5-chloro-2-{3-[(3-methylpiperidin-4-ylidene)methyl]phenoxy}pyridine

Conditions

Conditions	Yield
With potassium tert-butylate In tetrahydrofuran at 20℃; for 2h;	90%
With potassium tert-butylate In tetrahydrofuran at 20℃; for 2h;

: 181269-69-2
tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate

: 180149-25-1
2-(5-methoxy-2-nitrophenyl)-ethylamine

: 1146733-30-3
tert-butyl 4-[2-(5-methoxy-2-nitro-phenyl)-ethylamino]-3-methyl-piperidine-1-carboxylate

Conditions

Conditions	Yield
With sodium tris(acetoxy)borohydride; acetic acid In dichloromethane at 20℃; for 3h;	90%

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Specification

The CAS register number of 1-Piperidinecarboxylicacid, 3-methyl-4-oxo-, 1,1-dimethylethyl ester is 179898-50-1. It also can be called as 1-tert-Butoxycarbonyl-3-methyl-4-piperidone and the systematic name about this chemical is tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate. The molecular formula about this chemical is C₁₁H₁₉NO₃ and the molecular weight is 213.27346. It belongs to the following product categorie which include pharmacetical.

Physical properties about 1-Piperidinecarboxylicacid, 3-methyl-4-oxo-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 1.18; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 3; (5)ACD/BCF (pH 7.4): 3; (6)ACD/KOC (pH 5.5): 71; (7)ACD/KOC (pH 7.4): 71; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 46.61 Å²; (11)Index of Refraction: 1.471; (12)Molar Refractivity: 56.278 cm³; (13)Molar Volume: 201.187 cm³; (14)Polarizability: 22.311x10^-24cm³; (15)Surface Tension: 35.848 dyne/cm; (16)Density: 1.06 g/cm³; (17)Flash Point: 134.485 °C; (18)Enthalpy of Vaporization: 53.87 kJ/mol; (19)Boiling Point: 298.758 °C at 760 mmHg; (20)Vapour Pressure: 0.001 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CCC(=O)C(C)C1
(2)InChI: InChI=1/C11H19NO3/c1-8-7-12(6-5-9(8)13)10(14)15-11(2,3)4/h8H,5-7H2,1-4H3
(3)InChIKey: VWSBNWIPICCWAM-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C11H19NO3/c1-8-7-12(6-5-9(8)13)10(14)15-11(2,3)4/h8H,5-7H2,1-4H3
(5)Std. InChIKey: VWSBNWIPICCWAM-UHFFFAOYSA-N