ethyl 2,2,6,6-tetramethyl-1-oxido-1,3-dihydropyridin-1-ium-4-carboxylate

C12H21NO3 — CID 174535350

IUPACethyl 2,2,6,6-tetramethyl-1-oxido-1,3-dihydropyridin-1-ium-4-carboxylate
SMILESCCOC(=O)C1=CC(C)(C)[NH+]([O-])C(C)(C)C1
InChIInChI=1S/C12H21NO3/c1-6-16-10(14)9-7-11(2,3)13(15)12(4,5)8-9/h7,13H,6,8H2,1-5H3
InChIKeyGPAOZLSMNDCXAH-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.82
Rot. Bonds2

About ethyl 2,2,6,6-tetramethyl-1-oxido-1,3-dihydropyridin-1-ium-4-carboxylate

ethyl 2,2,6,6-tetramethyl-1-oxido-1,3-dihydropyridin-1-ium-4-carboxylate (PubChem CID 174535350) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 2,2,6,6-tetramethyl-1-oxido-1,3-dihydropyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,2,6,6-tetramethyl-1-oxido-1,3-dihydropyridin-1-ium-4-carboxylate
PubChem CID174535350
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 2,2,6,6-tetramethyl-1-oxido-1,3-dihydropyridin-1-ium-4-carboxylate
SMILESCCOC(=O)C1=CC(C)(C)[NH+]([O-])C(C)(C)C1
InChIInChI=1S/C12H21NO3/c1-6-16-10(14)9-7-11(2,3)13(15)12(4,5)8-9/h7,13H,6,8H2,1-5H3
InChIKeyGPAOZLSMNDCXAH-UHFFFAOYSA-N
XLogP0.82
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2,2,6,6-tetramethyl-1-oxido-1,3-dihydropyridin-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 cyclopenta-1,3-diene-1-carboxylate
CID 175029931
ethyl 5,5-dimethyl-4,6-dihydro-1H-pentalene-2-carboxylate
CID 58044109
ethyl (3S)-3-aminocyclohexene-1-carboxylate
CID 153367681
ethyl 5-methyl-2H-pyrrole-3-carboxylate
CID 58158190
ethyl cycloundecene-1-carboxylate
CID 154164177
ethyl 2-methyl-3H-pyrrole-4-carboxylate
CID 159437732
[(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride
CID 102213166
tetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate
CID 101479592
ethyl 1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 566021
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate
CID 11481719

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,6,6-tetramethyl-1-oxido-1,3-dihydropyridin-1-ium-4-carboxylate?
The IUPAC name of ethyl 2,2,6,6-tetramethyl-1-oxido-1,3-dihydropyridin-1-ium-4-carboxylate (CID 174535350) is ethyl 2,2,6,6-tetramethyl-1-oxido-1,3-dihydropyridin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 2,2,6,6-tetramethyl-1-oxido-1,3-dihydropyridin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 2,2,6,6-tetramethyl-1-oxido-1,3-dihydropyridin-1-ium-4-carboxylate is CCOC(=O)C1=CC(C)(C)[NH+]([O-])C(C)(C)C1.
What is the InChIKey of ethyl 2,2,6,6-tetramethyl-1-oxido-1,3-dihydropyridin-1-ium-4-carboxylate?
The InChIKey is GPAOZLSMNDCXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-16-10(14)9-7-11(2,3)13(15)12(4,5)8-9/h7,13H,6,8H2,1-5H3.
What are the key properties of ethyl 2,2,6,6-tetramethyl-1-oxido-1,3-dihydropyridin-1-ium-4-carboxylate?
ethyl 2,2,6,6-tetramethyl-1-oxido-1,3-dihydropyridin-1-ium-4-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,6,6-tetramethyl-1-oxido-1,3-dihydropyridin-1-ium-4-carboxylate is sourced from PubChem (CID 174535350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).