3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C11H14FNO4 — CID 143531548

IUPAC3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OF)C1
InChIInChI=1S/C11H14FNO4/c1-4-16-10(14)8-5-9(11(15)17-12)7(3)13-6(8)2/h13H,4-5H2,1-3H3
InChIKeyJHSRAJNDJSBEMP-UHFFFAOYSA-N
MW243.23 g/mol
LogP1.52
Rot. Bonds3

About 3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 143531548) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID143531548
Molecular FormulaC11H14FNO4
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OF)C1
InChIInChI=1S/C11H14FNO4/c1-4-16-10(14)8-5-9(11(15)17-12)7(3)13-6(8)2/h13H,4-5H2,1-3H3
InChIKeyJHSRAJNDJSBEMP-UHFFFAOYSA-N
XLogP1.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 2,6-diethoxy-1,4-dihydropyridine-3,5-dicarboxylate
CID 66922689
ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;molecular hydrogen;3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide
CID 157040406
1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 134086921
ethyl 6-methyl-3-methylidene-2,4-dihydro-1H-pyridazine-5-carboxylate
CID 3330953
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate
CID 58624989
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
diethyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70603476
ethyl 3,5-dioxo-1,2,6,7-tetrahydroimidazo[1,5-c]pyrimidine-8-carboxylate
CID 71682289
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl 6-methyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 102424167
ethyl 2-benzoylcyclopropene-1-carboxylate
CID 102131953

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 143531548) is 3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OF)C1.
What is the InChIKey of 3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JHSRAJNDJSBEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4/c1-4-16-10(14)8-5-9(11(15)17-12)7(3)13-6(8)2/h13H,4-5H2,1-3H3.
What are the key properties of 3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 243.23 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 143531548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).