Ethyl-1-benzyl-3-oxopiperidin-4-carboxylat

Ethyl 3-oxo-1-(phenylmethyl)-4-piperidinecarboxylate

HCID 419705CAS 39514-19-7

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Grundinformationen

Standard-SMILES: CCOC(=O)C1CCN(Cc2ccccc2)CC1=O
InChIKey: JYFGIESQUYQLGM-UHFFFAOYSA-N
Summenformel: C15H19NO3
Durchschnittliche Molmasse: 261,32 g/mol
Monoisotopische Masse: 261,13649347

Überblick

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Namen und Bezeichner

Bevorzugter Name: Ethyl 3-oxo-1-(phenylmethyl)-4-piperidinecarboxylate
IUPAC: ethyl 1-benzyl-3-oxopiperidine-4-carboxylate
Lokaler Name: Ethyl-1-benzyl-3-oxopiperidin-4-carboxylat
Englischer Name: Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate
Summenformel: C15H19NO3
Molmasse: 261.32

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

CAS: 39514-19-7、52763-21-0
PubChem CID: 419705
DTXSID: DTXSID80960138
ChEMBL: CHEMBL2316604
EC Number: 254-482-4
Nikkaji: J261.373E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 46,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 5
Schwere Atome: 19
Formalladung: 0
Komplexität: 323

Physikochemische Eigenschaften

Siedepunkt: 368.6 · 368.6±42.0 °C(Predicted)
Dichte: 1.154 · 1.154
Brechungsindex: 1.544 · 1.544
storage temp.: 2 · 2-8°C
pka: 10.85 · 10.85±0.20(Predicted)
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)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

hs_code: 2933399990
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

VerwendenThe 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].