5-O-ethyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C13H19NO4 — CID 10610884

IUPAC5-O-ethyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C
InChIInChI=1S/C13H19NO4/c1-6-18-13(16)11-7(2)10(12(15)17-5)8(3)14-9(11)4/h7,14H,6H2,1-5H3
InChIKeyNPBBKPIIJDDDBI-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.51
Rot. Bonds3

About 5-O-ethyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10610884) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10610884
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name5-O-ethyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C
InChIInChI=1S/C13H19NO4/c1-6-18-13(16)11-7(2)10(12(15)17-5)8(3)14-9(11)4/h7,14H,6H2,1-5H3
InChIKeyNPBBKPIIJDDDBI-UHFFFAOYSA-N
XLogP1.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10610884) is 5-O-ethyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C.
What is the InChIKey of 5-O-ethyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NPBBKPIIJDDDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-6-18-13(16)11-7(2)10(12(15)17-5)8(3)14-9(11)4/h7,14H,6H2,1-5H3.
What are the key properties of 5-O-ethyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10610884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).