ethyl 1-benzyl-4-oxopiperidin-1-ium-3-carboxylate chloride

C15H20ClNO3 — CID 43833379

IUPACethyl 1-benzyl-4-oxopiperidin-1-ium-3-carboxylate chloride
SMILESCCOC(=O)C1C[NH+](Cc2ccccc2)CCC1=O.[Cl-]
InChIInChI=1S/C15H19NO3.ClH/c1-2-19-15(18)13-11-16(9-8-14(13)17)10-12-6-4-3-5-7-12;/h3-7,13H,2,8-11H2,1H3;1H
InChIKeyYPFMNHZRNXPYBG-UHFFFAOYSA-N
MW297.78 g/mol
LogP-2.77
Rot. Bonds4

About ethyl 1-benzyl-4-oxopiperidin-1-ium-3-carboxylate chloride

ethyl 1-benzyl-4-oxopiperidin-1-ium-3-carboxylate chloride (PubChem CID 43833379) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is ethyl 1-benzyl-4-oxopiperidin-1-ium-3-carboxylate chloride.

Molecular Properties

Compound Nameethyl 1-benzyl-4-oxopiperidin-1-ium-3-carboxylate chloride
PubChem CID43833379
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Nameethyl 1-benzyl-4-oxopiperidin-1-ium-3-carboxylate chloride
SMILESCCOC(=O)C1C[NH+](Cc2ccccc2)CCC1=O.[Cl-]
InChIInChI=1S/C15H19NO3.ClH/c1-2-19-15(18)13-11-16(9-8-14(13)17)10-12-6-4-3-5-7-12;/h3-7,13H,2,8-11H2,1H3;1H
InChIKeyYPFMNHZRNXPYBG-UHFFFAOYSA-N
XLogP-2.77
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 5-2.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-4-oxopiperidin-1-ium-3-carboxylate chloride?
The IUPAC name of ethyl 1-benzyl-4-oxopiperidin-1-ium-3-carboxylate chloride (CID 43833379) is ethyl 1-benzyl-4-oxopiperidin-1-ium-3-carboxylate chloride.
What is the SMILES notation for ethyl 1-benzyl-4-oxopiperidin-1-ium-3-carboxylate chloride?
The canonical SMILES for ethyl 1-benzyl-4-oxopiperidin-1-ium-3-carboxylate chloride is CCOC(=O)C1C[NH+](Cc2ccccc2)CCC1=O.[Cl-].
What is the InChIKey of ethyl 1-benzyl-4-oxopiperidin-1-ium-3-carboxylate chloride?
The InChIKey is YPFMNHZRNXPYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3.ClH/c1-2-19-15(18)13-11-16(9-8-14(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-4-oxopiperidin-1-ium-3-carboxylate chloride?
ethyl 1-benzyl-4-oxopiperidin-1-ium-3-carboxylate chloride has a molecular weight of 297.78 g/mol, XLogP of -2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-oxopiperidin-1-ium-3-carboxylate chloride is sourced from PubChem (CID 43833379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).