ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride

C15H20ClNO3 — CID 70449395

IUPACethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCCN(Cc2ccccc2)C1=O.Cl
InChIInChI=1S/C15H19NO3.ClH/c1-2-19-15(18)13-9-6-10-16(14(13)17)11-12-7-4-3-5-8-12;/h3-5,7-8,13H,2,6,9-11H2,1H3;1H
InChIKeyORGPYBNVGUGFQL-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.41
Rot. Bonds4

About ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride

ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride (PubChem CID 70449395) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
PubChem CID70449395
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Nameethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCCN(Cc2ccccc2)C1=O.Cl
InChIInChI=1S/C15H19NO3.ClH/c1-2-19-15(18)13-9-6-10-16(14(13)17)11-12-7-4-3-5-8-12;/h3-5,7-8,13H,2,6,9-11H2,1H3;1H
InChIKeyORGPYBNVGUGFQL-UHFFFAOYSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate
CID 125490075
ethyl 5-amino-1-benzyl-3,4-dihydro-2H-pyridine-4-carboxylate
CID 91161439
ethyl (5E,7S,8S)-1-benzyl-9-oxo-8-phenyl-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 122227062
1-benzyl-3-ethylpiperidin-2-one
CID 13440525
1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
CID 70453490
ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate
CID 15314819
1-benzyl-3-(3-hydroxypentan-3-yl)pyrrolidin-2-one
CID 166943014
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide
CID 69011862
ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate
CID 101373236
ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate
CID 102264565
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride (CID 70449395) is ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride is CCOC(=O)C1CCCN(Cc2ccccc2)C1=O.Cl.
What is the InChIKey of ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride?
The InChIKey is ORGPYBNVGUGFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3.ClH/c1-2-19-15(18)13-9-6-10-16(14(13)17)11-12-7-4-3-5-8-12;/h3-5,7-8,13H,2,6,9-11H2,1H3;1H.
What are the key properties of ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride?
ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride has a molecular weight of 297.78 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 70449395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).