CAS 39514-19-7 Ethyl 3-oxo-1-(phenylmethyl)-4-piperidinecarboxylate (HCID 419705)

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Basic information

CAS: 39514-19-7
Standard SMILES: CCOC(=O)C1CCN(Cc2ccccc2)CC1=O
InChIKey: JYFGIESQUYQLGM-UHFFFAOYSA-N
Molecular formula: C15H19NO3
Average molar mass: 261.32 g/mol
Monoisotopic mass: 261.13649347

Overview

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Names & identifiers

Preferred name: Ethyl 3-oxo-1-(phenylmethyl)-4-piperidinecarboxylate
IUPAC: ethyl 1-benzyl-3-oxopiperidine-4-carboxylate
English name: Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate
Molecular formula: C15H19NO3
Molecular weight: 261.32

Names & synonyms

Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate39514-19-7DTXSID80960138RefChem:595040DTXCID401388003Ethyl 3-oxo-1-(phenylmethyl)-4-piperidinecarboxylate254-482-4Ethyl 1-benzyl-3-oxo-piperidine-4-carboxylate1-Benzyl-3-oxo-piperidine-4-carboxylic acid ethyl esterMFCD00044512Cyto2C7SCHEMBL184071

Show more names

1-benzyl-3-oxopiperidine-4-carboxylateN-BENZYL-4-CARBETHOXY-3-PIPERIDONEN-Benzyl-3-oxo-4-piperidinecarboxylateEthyl 1-benzyl-3-oxo-4-piperidinecarboxylateETHYL N-BENZYL-3-KETOPIPERIDINE-4-CARBOXYLATE1-BENZYL-3-OXO-PIPERIDINE-4-CARBOXYLIC ACID ETHEthyl 1-benzyl-3-oxopiperidine-4-carboxylate,0.95

CHEMBL2316604BDBM50426134SDCCGMLS-0065899.P001VS-06664Ethyl1-Benzyl-3-oxopiperidine-4-carboxylateF8889-92354-piperidinecarboxylic acid, 3-oxo-1-(phenylmethyl)-, ethyl ester, hydrochloride4-Piperidinecarboxylic acid, 3-oxo-1-(phenylmethyl)-, ethyl ester

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 46.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 323

Physicochemical properties

Boiling point: 368.6 · 368.6±42.0 °C(Predicted)
Density: 1.154 · 1.154
refractive index: 1.544 · 1.544
storage temp.: 2 · 2-8°C
pka: 10.85 · 10.85±0.20(Predicted)
Appearance: Yellow to reddish brown Liquid
InChI: InChI=1S/C15H19NO3/c1-2-19-15(18)13-8-9-16(11-14(13)17)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKey: JYFGIESQUYQLGM-UHFFFAOYSA-N
SMILES: N1(CC2=CC=CC=C2)CCC(C(OCC)=O)C(=O)C1
LogP: 1.68 · 1.680 (est)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H335-H319-H315-H317
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2933399990
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302-H335-H319-H315-H317
Precautionary statements: P264-P270-P301+P312-P330-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

UsesThe microbial reduction of ethyl 1-benzyl-3-oxopiperidine-4-carboxylate could be used to make the ethyl cis-(3R,4R)-1-benzyl-3R-hydroxypiperidine-4R-carboxylate in high diastereomeric and enantiomeric excess[1].