5-O-benzyl 1-O-methyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate

C15H15NO5 — CID 11219968

IUPAC5-O-benzyl 1-O-methyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate
SMILESCOC(=O)N1CCC=C(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C15H15NO5/c1-20-15(19)16-9-5-8-12(13(16)17)14(18)21-10-11-6-3-2-4-7-11/h2-4,6-8H,5,9-10H2,1H3
InChIKeyYBEWQMDYFSDWJA-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.65
Rot. Bonds3

About 5-O-benzyl 1-O-methyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate

5-O-benzyl 1-O-methyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate (PubChem CID 11219968) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-O-benzyl 1-O-methyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 1-O-methyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate
PubChem CID11219968
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name5-O-benzyl 1-O-methyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate
SMILESCOC(=O)N1CCC=C(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C15H15NO5/c1-20-15(19)16-9-5-8-12(13(16)17)14(18)21-10-11-6-3-2-4-7-11/h2-4,6-8H,5,9-10H2,1H3
InChIKeyYBEWQMDYFSDWJA-UHFFFAOYSA-N
XLogP1.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-methyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 1-O-methyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate (CID 11219968) is 5-O-benzyl 1-O-methyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 1-O-methyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 1-O-methyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate is COC(=O)N1CCC=C(C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of 5-O-benzyl 1-O-methyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate?
The InChIKey is YBEWQMDYFSDWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-20-15(19)16-9-5-8-12(13(16)17)14(18)21-10-11-6-3-2-4-7-11/h2-4,6-8H,5,9-10H2,1H3.
What are the key properties of 5-O-benzyl 1-O-methyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate?
5-O-benzyl 1-O-methyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate has a molecular weight of 289.29 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-methyl 6-oxo-2,3-dihydropyridine-1,5-dicarboxylate is sourced from PubChem (CID 11219968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).