ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate

C17H24FN2O3+ — CID 8931614

IUPACethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(C)c(F)c2)CC1
InChIInChI=1S/C17H23FN2O3/c1-3-23-17(22)13-6-8-20(9-7-13)11-16(21)19-14-5-4-12(2)15(18)10-14/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,19,21)/p+1
InChIKeyQNLIMYAXRMIRPP-UHFFFAOYSA-O
MW323.39 g/mol
LogP0.93
Rot. Bonds5

About ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8931614) has the molecular formula C17H24FN2O3+ and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8931614
Molecular FormulaC17H24FN2O3+
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Nameethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(C)c(F)c2)CC1
InChIInChI=1S/C17H23FN2O3/c1-3-23-17(22)13-6-8-20(9-7-13)11-16(21)19-14-5-4-12(2)15(18)10-14/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,19,21)/p+1
InChIKeyQNLIMYAXRMIRPP-UHFFFAOYSA-O
XLogP0.93
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548
ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931490
ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate
CID 8773037
methyl 1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741932
ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8931570
ethyl 1-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 2421643
ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532536
N-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 2655007
ethyl 1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3860710
ethyl (3S)-1-[2-(3-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8533160
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7419228

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8931614) is ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(C)c(F)c2)CC1.
What is the InChIKey of ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is QNLIMYAXRMIRPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23FN2O3/c1-3-23-17(22)13-6-8-20(9-7-13)11-16(21)19-14-5-4-12(2)15(18)10-14/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,19,21)/p+1.
What are the key properties of ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8931614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).