ethyl 1-benzyl-3-oxopiperidine-4-carboxylate;hydrochloride

C15H20ClNO3 — CID 2723880

IUPACethyl 1-benzyl-3-oxopiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(Cc2ccccc2)CC1=O.Cl
InChIInChI=1S/C15H19NO3.ClH/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;1H
InChIKeyUQOMEAWPKSISII-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.06
Rot. Bonds4

About ethyl 1-benzyl-3-oxopiperidine-4-carboxylate;hydrochloride

ethyl 1-benzyl-3-oxopiperidine-4-carboxylate;hydrochloride (PubChem CID 2723880) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is ethyl 1-benzyl-3-oxopiperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-benzyl-3-oxopiperidine-4-carboxylate;hydrochloride
PubChem CID2723880
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Nameethyl 1-benzyl-3-oxopiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(Cc2ccccc2)CC1=O.Cl
InChIInChI=1S/C15H19NO3.ClH/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;1H
InChIKeyUQOMEAWPKSISII-UHFFFAOYSA-N
XLogP2.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-oxopiperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-benzyl-3-oxopiperidine-4-carboxylate;hydrochloride (CID 2723880) is ethyl 1-benzyl-3-oxopiperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-benzyl-3-oxopiperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-benzyl-3-oxopiperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCN(Cc2ccccc2)CC1=O.Cl.
What is the InChIKey of ethyl 1-benzyl-3-oxopiperidine-4-carboxylate;hydrochloride?
The InChIKey is UQOMEAWPKSISII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3.ClH/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;1H.
What are the key properties of ethyl 1-benzyl-3-oxopiperidine-4-carboxylate;hydrochloride?
ethyl 1-benzyl-3-oxopiperidine-4-carboxylate;hydrochloride has a molecular weight of 297.78 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-oxopiperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 2723880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).