ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate

C17H24N3O5+ — CID 8931602

IUPACethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)Nc2c(C)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N3O5/c1-3-25-17(22)13-7-9-19(10-8-13)11-15(21)18-16-12(2)5-4-6-14(16)20(23)24/h4-6,13H,3,7-11H2,1-2H3,(H,18,21)/p+1
InChIKeyYVGINLSVFKSAGI-UHFFFAOYSA-O
MW350.40 g/mol
LogP0.70
Rot. Bonds6

About ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8931602) has the molecular formula C17H24N3O5+ and a molecular weight of 350.40 g/mol. Its IUPAC name is ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8931602
Molecular FormulaC17H24N3O5+
Molecular Weight350.40 g/mol
Exact Mass350.17
IUPAC Nameethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)Nc2c(C)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N3O5/c1-3-25-17(22)13-7-9-19(10-8-13)11-15(21)18-16-12(2)5-4-6-14(16)20(23)24/h4-6,13H,3,7-11H2,1-2H3,(H,18,21)/p+1
InChIKeyYVGINLSVFKSAGI-UHFFFAOYSA-O
XLogP0.70
TPSA102.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8555384
N-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 8903623
ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931511
N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547273
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16958435
trans-[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776755
methyl 3-[[2-(4-ethoxycarbonylpiperidin-1-ium-1-yl)acetyl]amino]-1,4-dimethylindole-2-carboxylate
CID 7174861
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate
CID 8773037
ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931614

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8931602) is ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)Nc2c(C)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is YVGINLSVFKSAGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N3O5/c1-3-25-17(22)13-7-9-19(10-8-13)11-15(21)18-16-12(2)5-4-6-14(16)20(23)24/h4-6,13H,3,7-11H2,1-2H3,(H,18,21)/p+1.
What are the key properties of ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8931602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).