ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C17H24ClN2O3+ — CID 8931441

IUPACethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)NCc2ccccc2Cl)CC1
InChIInChI=1S/C17H23ClN2O3/c1-2-23-17(22)13-7-9-20(10-8-13)12-16(21)19-11-14-5-3-4-6-15(14)18/h3-6,13H,2,7-12H2,1H3,(H,19,21)/p+1
InChIKeyALSGWBDQFWIGTA-UHFFFAOYSA-O
MW339.84 g/mol
LogP0.81
Rot. Bonds6

About ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8931441) has the molecular formula C17H24ClN2O3+ and a molecular weight of 339.84 g/mol. Its IUPAC name is ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8931441
Molecular FormulaC17H24ClN2O3+
Molecular Weight339.84 g/mol
Exact Mass339.15
IUPAC Nameethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)NCc2ccccc2Cl)CC1
InChIInChI=1S/C17H23ClN2O3/c1-2-23-17(22)13-7-9-20(10-8-13)12-16(21)19-11-14-5-3-4-6-15(14)18/h3-6,13H,2,7-12H2,1H3,(H,19,21)/p+1
InChIKeyALSGWBDQFWIGTA-UHFFFAOYSA-O
XLogP0.81
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
ethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931624
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
CID 23404876
ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939655
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087
ethyl 1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931583
ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8931570
N-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2500391
ethyl 1-[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772973
ethyl 1-[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994023
ethyl 1-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 7194265
ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8931441) is ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)NCc2ccccc2Cl)CC1.
What is the InChIKey of ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is ALSGWBDQFWIGTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23ClN2O3/c1-2-23-17(22)13-7-9-20(10-8-13)12-16(21)19-11-14-5-3-4-6-15(14)18/h3-6,13H,2,7-12H2,1H3,(H,19,21)/p+1.
What are the key properties of ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 339.84 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8931441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).