ethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate chloride

C15H21ClNO3- — CID 21066

IUPACethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate chloride
SMILESCCOC(=O)C1(c2ccccc2)CC[N+](C)([O-])CC1.[Cl-]
InChIInChI=1S/C15H21NO3.ClH/c1-3-19-14(17)15(13-7-5-4-6-8-13)9-11-16(2,18)12-10-15;/h4-8H,3,9-12H2,1-2H3;1H/p-1
InChIKeyHWLYBYWUQNGVTB-UHFFFAOYSA-M
MW298.79 g/mol
LogP-0.77
Rot. Bonds3

About ethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate chloride

ethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate chloride (PubChem CID 21066) has the molecular formula C15H21ClNO3- and a molecular weight of 298.79 g/mol. Its IUPAC name is ethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate chloride.

Molecular Properties

Compound Nameethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate chloride
PubChem CID21066
Molecular FormulaC15H21ClNO3-
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Nameethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate chloride
SMILESCCOC(=O)C1(c2ccccc2)CC[N+](C)([O-])CC1.[Cl-]
InChIInChI=1S/C15H21NO3.ClH/c1-3-19-14(17)15(13-7-5-4-6-8-13)9-11-16(2,18)12-10-15;/h4-8H,3,9-12H2,1-2H3;1H/p-1
InChIKeyHWLYBYWUQNGVTB-UHFFFAOYSA-M
XLogP-0.77
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-amino-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 86193109
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
ethyl 4-phenyl-1-(1-phenylcyclohexyl)piperidine-4-carboxylate;hydrobromide
CID 138396780
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
ethyl 1-methyl-3-phenylpyrrolidine-3-carboxylate
CID 154105831
ethyl 1-(4-aminophenyl)-4-phenylpiperidine-4-carboxylate;dihydrochloride
CID 23619800
ethyl 1-(3-oxobutyl)-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 138398169
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 4-phenyl-1-(3,3,3-triphenylpropyl)piperidine-4-carboxylate;hydrochloride
CID 70621572
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate chloride?
The IUPAC name of ethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate chloride (CID 21066) is ethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate chloride.
What is the SMILES notation for ethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate chloride?
The canonical SMILES for ethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate chloride is CCOC(=O)C1(c2ccccc2)CC[N+](C)([O-])CC1.[Cl-].
What is the InChIKey of ethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate chloride?
The InChIKey is HWLYBYWUQNGVTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21NO3.ClH/c1-3-19-14(17)15(13-7-5-4-6-8-13)9-11-16(2,18)12-10-15;/h4-8H,3,9-12H2,1-2H3;1H/p-1.
What are the key properties of ethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate chloride?
ethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate chloride has a molecular weight of 298.79 g/mol, XLogP of -0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate chloride is sourced from PubChem (CID 21066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).