4-O-ethyl 1-O-methyl 2-(2-ethoxy-2-oxoethyl)-2H-pyridine-1,4-dicarboxylate

C14H19NO6 — CID 14918497

IUPAC4-O-ethyl 1-O-methyl 2-(2-ethoxy-2-oxoethyl)-2H-pyridine-1,4-dicarboxylate
SMILESCCOC(=O)CC1C=C(C(=O)OCC)C=CN1C(=O)OC
InChIInChI=1S/C14H19NO6/c1-4-20-12(16)9-11-8-10(13(17)21-5-2)6-7-15(11)14(18)19-3/h6-8,11H,4-5,9H2,1-3H3
InChIKeyGZZQNWNIGAMYCJ-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.39
Rot. Bonds5

About 4-O-ethyl 1-O-methyl 2-(2-ethoxy-2-oxoethyl)-2H-pyridine-1,4-dicarboxylate

4-O-ethyl 1-O-methyl 2-(2-ethoxy-2-oxoethyl)-2H-pyridine-1,4-dicarboxylate (PubChem CID 14918497) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 2-(2-ethoxy-2-oxoethyl)-2H-pyridine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 2-(2-ethoxy-2-oxoethyl)-2H-pyridine-1,4-dicarboxylate
PubChem CID14918497
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name4-O-ethyl 1-O-methyl 2-(2-ethoxy-2-oxoethyl)-2H-pyridine-1,4-dicarboxylate
SMILESCCOC(=O)CC1C=C(C(=O)OCC)C=CN1C(=O)OC
InChIInChI=1S/C14H19NO6/c1-4-20-12(16)9-11-8-10(13(17)21-5-2)6-7-15(11)14(18)19-3/h6-8,11H,4-5,9H2,1-3H3
InChIKeyGZZQNWNIGAMYCJ-UHFFFAOYSA-N
XLogP1.39
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 2-(2-ethoxy-2-oxoethyl)-2H-pyridine-1,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 1-O-methyl 2-(2-ethoxy-2-oxoethyl)-2H-pyridine-1,4-dicarboxylate (CID 14918497) is 4-O-ethyl 1-O-methyl 2-(2-ethoxy-2-oxoethyl)-2H-pyridine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 2-(2-ethoxy-2-oxoethyl)-2H-pyridine-1,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 2-(2-ethoxy-2-oxoethyl)-2H-pyridine-1,4-dicarboxylate is CCOC(=O)CC1C=C(C(=O)OCC)C=CN1C(=O)OC.
What is the InChIKey of 4-O-ethyl 1-O-methyl 2-(2-ethoxy-2-oxoethyl)-2H-pyridine-1,4-dicarboxylate?
The InChIKey is GZZQNWNIGAMYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-4-20-12(16)9-11-8-10(13(17)21-5-2)6-7-15(11)14(18)19-3/h6-8,11H,4-5,9H2,1-3H3.
What are the key properties of 4-O-ethyl 1-O-methyl 2-(2-ethoxy-2-oxoethyl)-2H-pyridine-1,4-dicarboxylate?
4-O-ethyl 1-O-methyl 2-(2-ethoxy-2-oxoethyl)-2H-pyridine-1,4-dicarboxylate has a molecular weight of 297.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 2-(2-ethoxy-2-oxoethyl)-2H-pyridine-1,4-dicarboxylate is sourced from PubChem (CID 14918497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).