diethyl 6-methyl-3,4-dihydropyridine-3,5-dicarboxylate

C12H17NO4 — CID 54145549

IUPACdiethyl 6-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=CC(C(=O)OCC)C1
InChIInChI=1S/C12H17NO4/c1-4-16-11(14)9-6-10(8(3)13-7-9)12(15)17-5-2/h7,9H,4-6H2,1-3H3
InChIKeyOECZCGKTRNUXQB-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.48
Rot. Bonds4

About diethyl 6-methyl-3,4-dihydropyridine-3,5-dicarboxylate

diethyl 6-methyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54145549) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is diethyl 6-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-methyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54145549
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namediethyl 6-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=CC(C(=O)OCC)C1
InChIInChI=1S/C12H17NO4/c1-4-16-11(14)9-6-10(8(3)13-7-9)12(15)17-5-2/h7,9H,4-6H2,1-3H3
InChIKeyOECZCGKTRNUXQB-UHFFFAOYSA-N
XLogP1.48
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

triethyl (4S)-cyclohexa-1,5-diene-1,2,4-tricarboxylate
CID 121367126
ethyl 2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 57152034
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl 3,4-dihydro-2H-pyrrole-2-carboxylate
CID 72965039
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
lithium;ethyl 3,4-dimethylcyclopent-3-ene-1-carboxylate;chloride
CID 139342927
diethyl 5-methylcyclohex-4-ene-1,3-dicarboxylate
CID 66938500
ethyl 5-pyridin-4-yl-2,3-dihydrothiophene-3-carboxylate
CID 70967153
trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
CID 22215804
diethyl 2,6-dibenzyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54524630
ethyl 4-ethyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 123263588
ethyl 2-oxo-5H-1,3-thiazole-5-carboxylate
CID 170920611

Frequently Asked Questions

What is the IUPAC name of diethyl 6-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 6-methyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54145549) is diethyl 6-methyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 6-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 6-methyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N=CC(C(=O)OCC)C1.
What is the InChIKey of diethyl 6-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OECZCGKTRNUXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-16-11(14)9-6-10(8(3)13-7-9)12(15)17-5-2/h7,9H,4-6H2,1-3H3.
What are the key properties of diethyl 6-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 6-methyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-methyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54145549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).