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Cas Database |
| Name |
tert-Butyl 3-methyl-4-oxopiperidine-1-carboxylate |
EINECS | N/A |
| CAS No. | 181269-69-2 | Density | 1.06 g/cm3 |
| PSA | 46.61000 | LogP | 1.77030 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C11H19NO3 | Boiling Point | 298.758 °C at 760 mmHg |
| Molecular Weight | 213.277 | Flash Point | 134.485 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| 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; |
Article Data | 27 |
tert-Butyl 3-methyl-4-oxopiperidine-1-carboxylate 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 | 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 | 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 | 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 | 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 | 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 | 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 | 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
| 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
| 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 | Yield |
|---|---|
| With sodium tris(acetoxy)borohydride; acetic acid In dichloromethane at 20℃; for 3h; | 90% |
tert-Butyl 3-methyl-4-oxopiperidine-1-carboxylate 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
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