ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride

C15H22ClNO3 — CID 88672141

IUPACethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCC[N+]([O-])(Cc2ccccc2)C1.Cl
InChIInChI=1S/C15H21NO3.ClH/c1-2-19-15(17)14-9-6-10-16(18,12-14)11-13-7-4-3-5-8-13;/h3-5,7-8,14H,2,6,9-12H2,1H3;1H
InChIKeyDMPBGXPYFPFPHT-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.90
Rot. Bonds4

About ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride

ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride (PubChem CID 88672141) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride
PubChem CID88672141
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Nameethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCC[N+]([O-])(Cc2ccccc2)C1.Cl
InChIInChI=1S/C15H21NO3.ClH/c1-2-19-15(17)14-9-6-10-16(18,12-14)11-13-7-4-3-5-8-13;/h3-5,7-8,14H,2,6,9-12H2,1H3;1H
InChIKeyDMPBGXPYFPFPHT-UHFFFAOYSA-N
XLogP2.90
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.90
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 (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
CID 102427445
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291
methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
CID 15324904
(1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine
CID 141184855
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
ethyl 1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139211005
benzyl-[(4-ethoxycarbonylcyclohexyl)methyl]azanium
CID 3280557

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride (CID 88672141) is ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride is CCOC(=O)C1CCC[N+]([O-])(Cc2ccccc2)C1.Cl.
What is the InChIKey of ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride?
The InChIKey is DMPBGXPYFPFPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3.ClH/c1-2-19-15(17)14-9-6-10-16(18,12-14)11-13-7-4-3-5-8-13;/h3-5,7-8,14H,2,6,9-12H2,1H3;1H.
What are the key properties of ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride?
ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride has a molecular weight of 299.80 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-1-oxidopiperidin-1-ium-3-carboxylate;hydrochloride is sourced from PubChem (CID 88672141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).