[ CAS No. 117565-57-8 ] {[proInfo.proName]}

Name: 117565-57-8|tert-Butyl 3-ethyl-4-oxopiperidine-1-carboxylate|95%
Brand: Ambeed
SKU: A230096
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2D 3D

Structure of 117565-57-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 117565-57-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 117565-57-8 ]

SDS Specification

Alternatived Products of [ 117565-57-8 ]

Product Details of [ 117565-57-8 ]

CAS No. :	117565-57-8	MDL No. :	MFCD08460961
Formula :	C₁₂H₂₁NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HGJKZGGZDSJORL-UHFFFAOYSA-N
M.W :	227.30	Pubchem ID :	22278903
Synonyms :

Calculated chemistry of [ 117565-57-8 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.41
TPSA :	46.61 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.71 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	1.91 mg/ml ; 0.00839 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	2.48 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Safety of [ 117565-57-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 117565-57-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 117565-57-8 ]
Downstream synthetic route of [ 117565-57-8 ]

[ 117565-57-8 ] Synthesis Path-Upstream 1~2

1
[ 104777-74-4 ]
[ 24424-99-5 ]
[ 117565-57-8 ]

Yield	Reaction Conditions	Operation in experiment
83%	Stage #1: With triethylamine In methanol; dichloromethane at 23℃; for 16 h; Stage #2: With sodium hydroxide In water	Compound 26 (2.90 g, 10.2 mmol) was suspended in 6 N HCl (85 ml) and refluxed for 16 h. The product was concentrated and azeotroped three times with isopropanol to give a yellow solid. The solid was dissolved in 1:1 CH₂Cl₂:MeOH (50 ml) and Et₃N (3.08 g, 4.3 ml, 30.5 mmol) and di-t-butyl dicarbonate (3.32 g, 15.2 mmol) were added. The mixture was stirred at 23° C. for 16 h, then concentrated. 0.5 N NaOH (50 ml) was added and the mixture extracted with CH₂Cl₂. The combined organic extracts were dried (MgSO₄), filtered, and concentrated. Purification by silica gel chromatography (eluant: 10percent EtOAc-hexane) gave 1.92 g (8.46 mmol, 83percent) of the product 27A as a colorless oil. MS (ES for M+1): m/e 228

Reference： [1] Patent: US2005/182095, 2005, A1, . Location in patent: Page/Page column 30

2
[ 79099-07-3 ]
[ 75-03-6 ]
[ 117565-57-8 ]

Yield	Reaction Conditions	Operation in experiment
680 mg	With toluene-4-sulfonic acid In benzene for 16 h; Reflux	Step 1 A solution of 4-oxo-piperidine-1-carboxylic acid tert-butyl ester (5 g, 25.1 mmol), pyrolidine (5 mL) and p-toluenesulfonic acid (25 mg) in benzene (100 mL) was heated at reflux for 16 h with azeotropic distillation of water. The resulting enamine solution was cooled to rt and concentrated. The crude enamine was dissolved in acetonitrile (50 mL); iodoethane (4.67 g, 30.1 mmoL) was added and the mixture was heated at 100° C. for 0.5 h, cooled to rt and concentrated. The mixture was dissolved in ethyl acetate (200 mL), washed with 1 N hydrochloric acid, saturated aqueous sodium bicarbonate, and brine. The extract was dried over magnesium sulfate, filtered and concentrated. The crude compound was purified by silica gel chromatography (80percent hexanes/20percent ethyl acetate) to afford 3-ethyl-4-oxo-piperidine-1-carboxylic acid tert-butyl ester (680 mg). ¹H-NMR (CDCl₃, 300 MHz) δ: 0.95 (t, 3H), 1.26-1.42 (m, 1H), 1.50 (s, 9H), 1.69-1.85 (m, 1H), 2.30 (br s, 1H), 2.43 (q, 2H), 2.90-4.36 (m, 4H).

Reference： [1] Patent: US2005/70549, 2005, A1,
[2] Patent: US2016/31908, 2016, A1, . Location in patent: Paragraph 1320; 1321

[ 117565-57-8 ] Synthesis Path-Downstream 1~7

1
[ 104777-74-4 ]
[ 24424-99-5 ]
[ 117565-57-8 ]

Yield	Reaction Conditions	Operation in experiment
83%		Compound 26 (2.90 g, 10.2 mmol) was suspended in 6 N HCl (85 ml) and refluxed for 16 h. The product was concentrated and azeotroped three times with isopropanol to give a yellow solid. The solid was dissolved in 1:1 CH2Cl2:MeOH (50 ml) and Et3N (3.08 g, 4.3 ml, 30.5 mmol) and di-t-butyl dicarbonate (3.32 g, 15.2 mmol) were added. The mixture was stirred at 23 C. for 16 h, then concentrated. 0.5 N NaOH (50 ml) was added and the mixture extracted with CH2Cl2. The combined organic extracts were dried (MgSO4), filtered, and concentrated. Purification by silica gel chromatography (eluant: 10% EtOAc-hexane) gave 1.92 g (8.46 mmol, 83%) of the product 27A as a colorless oil. MS (ES for M+1): m/e 228

Reference： [1]Patent: US2005/182095,2005,A1 .Location in patent: Page/Page column 30

2
[ 120-72-9 ]
[ 117565-57-8 ]
[ 604010-25-5 ]

Yield	Reaction Conditions	Operation in experiment
		PREPARATION 184; 1-(1-tert-Butoxycarbonyl-3-ethyl-piperidin-4-yl)-1H-indole; Dissolve 1H-Indole (10 g, 50.2 mmol) and 2, 6-Dimethyl-4-oxo-piperidine-1- carboxylic acid tert-butyl ester (8.62 g, 55.2 mmol) in glacial acetic acid (100 mL), add sodium triacetoxyborohydride (15.96 g, 75.3 mmol) and heat the mixture to 70C for 20 h. Cool the reaction mixture in an ice bath and made basic with 5N sodium hydroxide solution. Extract the mixture with methylene chloride, wash with water, brine and dry over sodium sulphate to yield the title compound. Flash chromatography using a gradient of ethyl acetate in hexanes yields the pure product. ESMS n ? lz (relative intensity) ES (M+H) : 329.1.

Reference： [1]Patent: WO2003/76398,2003,A2 .Location in patent: Page/Page column 50

3
[ 79099-07-3 ]
[ 75-03-6 ]
[ 117565-57-8 ]

Yield	Reaction Conditions	Operation in experiment
	With toluene-4-sulfonic acid; In ethyl acetate; acetonitrile; benzene;	Step 1 A solution of 4-oxo-piperidine-1-carboxylic acid tert-butyl ester (5 g, 25.1 mmol), pyrollidine (5 mL) and p-toluenesulfonic acid (25 mg) in benzene (100 mL) was heated at reflux for 16 h with azeotropic distillation of water. The resulting enamine solution was cooled to rt and concentrated. The crude enamine was dissolved in acetonitrile (50 mL); iodoethane (4.67 g, 30.1 mmol.) was added and the mixture was heated at 100 C. for 0.5 h, cooled to rt and concentrated. The mixture was dissolved in ethyl acetate (200 mL), washed with 1 N hydrochloric acid, saturated aqueous sodium bicarbonate, and brine. The extract was dried over magnesium sulfate, filtered and concentrated. The crude compound was purified by silica gel chromatography (80% hexanes/20% ethyl acetate) to afford 3-ethyl-4-oxo-piperidine-1-carboxylic acid tert-butyl ester (680 mg). 1H-NMR (CDCl3, 300 MHz) delta: 0.95 (t, 3H), 1.26-1.42 (m, 1H), 1.50 (s, 9H), 1.69-1.85 (m, 1H), 2.30 (br s, 1H), 2.43 (q, 2H), 2.90-4.36 (m, 4H).
680 mg	With toluene-4-sulfonic acid; In benzene; for 16h;Reflux;	Step 1 A solution of 4-oxo-piperidine-1-carboxylic acid tert-butyl ester (5 g, 25.1 mmol), pyrolidine (5 mL) and p-toluenesulfonic acid (25 mg) in benzene (100 mL) was heated at reflux for 16 h with azeotropic distillation of water. The resulting enamine solution was cooled to rt and concentrated. The crude enamine was dissolved in acetonitrile (50 mL); iodoethane (4.67 g, 30.1 mmoL) was added and the mixture was heated at 100 C. for 0.5 h, cooled to rt and concentrated. The mixture was dissolved in ethyl acetate (200 mL), washed with 1 N hydrochloric acid, saturated aqueous sodium bicarbonate, and brine. The extract was dried over magnesium sulfate, filtered and concentrated. The crude compound was purified by silica gel chromatography (80% hexanes/20% ethyl acetate) to afford 3-ethyl-4-oxo-piperidine-1-carboxylic acid tert-butyl ester (680 mg). 1H-NMR (CDCl3, 300 MHz) delta: 0.95 (t, 3H), 1.26-1.42 (m, 1H), 1.50 (s, 9H), 1.69-1.85 (m, 1H), 2.30 (br s, 1H), 2.43 (q, 2H), 2.90-4.36 (m, 4H).

Reference： [1]Patent: US2005/70549,2005,A1
[2]Patent: US2016/31908,2016,A1 .Location in patent: Paragraph 1320; 1321

4
[ 37595-74-7 ]
[ 117565-57-8 ]
[ 1268816-83-6 ]

Yield	Reaction Conditions	Operation in experiment
42%		[Example 73] tert-Butyl 3-ethyl-4-[2-(5-methanesulfonylindol-1-ylmethyl)pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (1) tert-Butyl 3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate Under N2 atmosphere, a solution of 1.0M lithium bis(trimethylsilyl)amide-tetrahydrofuran solution (4.3 mL, 4.3 mmol) in dry tetrahydrofuran (20 mL) was cooled to -78C. To this was added dropwise a solution of <strong>[117565-57-8]tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate</strong> (881 mg, 3.88 mmol) in dry tetrahydrofuran (5 mL). After stirring at - 78C for 30 minutes, the reaction mixture was added dropwise a solution of N-phenylbis(trifluorometanesulfonimide) (1.4 g, 3.88 mmol) in dry tetrahydrofuran (5 mL). The reaction mixture was slowly warmed up to 0C. After stirring for 1 hour, the solvent was removed under reduced pressure. The residue was purified by silica gel column chromatography (hexane/chloroform = 8/1 ? 0/100), to give the title compound as a colorless oil (581 mg, yield 42%). 1H NMR (CDCl3 400 MHz): delta= 1.01 (3H, t, J = 7 Hz), 1.48 (9H, s), 1.3-1.6 (1H, m), 1.6-1.8 (1H, m), 2.2-2.5 (1H, m), 3.2-3.5 (1H, m), 3.7-4.0 (2H, m), 4.0-4.5 (1H, m), 5.74 (1H, br s).

Reference： [1]Patent: EP2474540,2012,A1 .Location in patent: Page/Page column 53

5
[ 117565-57-8 ]
[ 1268816-84-7 ]

Reference： [1]Patent: EP2474540,2012,A1

6
[ 117565-57-8 ]
4-amino-3-ethylpiperidin-1-carboxylic acid tert-butyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With palladium 10% on activated carbon; ammonium formate; In methanol; at 60℃; for 2h;	A solution of /e/7-butyl 3-ethyl-4-oxopiperidine-l-carboxylate (1.00 g, 4.40 mmol) and ammonium formate (1.11 g, 17.6 mmol) in methanol (30 mL) was stirred for 10 minutes at room temperature. Palladium on carbon (10 wt %, 0.140 g, 0.132 mmol) was added and the reaction mixture was stirred at 60C for 2 hours. The reaction mixture was filtered. The filtrate was concentrated under reduced pressure to give the title compound as a light brown syrup (0.962 g, 96%) which was used without further purification.

Reference： [1]Patent: WO2019/169153,2019,A1 .Location in patent: Paragraph 0322

7
[ 593-66-8 ]
[ 79099-07-3 ]
[ 117565-57-8 ]

Yield	Reaction Conditions	Operation in experiment
		Under nitrogen protection at -70 C, LDA (2 M, 158.09 mL, 2.52 eq.) was added dropwise to a solution of 4-oxoperidine-1-formic acid tert-butyl ester (25.00 g, 125.47 mmol, 1.00 eq.) in THF (200.00 mL). Thirty minutes later, ethylene iodide (78.27 g, 501.88 mmol, 40.14 mL, 4.00 eq.) was added to the above solution at - 70 C, and then the mixture was stirred at room temperature (30 C) for 16 hours. TLC showed that there were still raw materials left. The reaction solution was quenched with saturated ammonium chloride solution (100 mL) and partitioned between ethyl acetate (100 mL) and water (200 mL). The aqueous solution was extracted with ethyl acetate (100 mL × 1). The combined organic layers were washed with brine (100 mL × 2), dried over anhydrous sodium sulfate (50 g), and concentrated to a light yellow oily substance. The residue was purified by silica gel column chromatography (petroleum ether: ethyl acetate = 20:1) to give compound 21A. LCMS (ESI) (5-95AB): m/z: 128.1 [M+1-100].

Reference： [1]Patent: EP3567030,2019,A1 .Location in patent: Paragraph 0257-0258

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Ghs Precautionary Statements

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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 117565-57-8 ] {[proInfo.proName]}

Quality Control of [ 117565-57-8 ]

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Calculated chemistry of [ 117565-57-8 ]

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[ 117565-57-8 ] Synthesis Path-Upstream 1~2

[ 117565-57-8 ] Synthesis Path-Downstream 1~7

Related Functional Groups of [ 117565-57-8 ]

Amides

Ketones

Related Parent Nucleus of [ 117565-57-8 ]

Aliphatic Heterocycles

Piperidines

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[ 117565-57-8 ]

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[ 117565-57-8 ]