1-benzyl-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxylic acid

C17H19NO5 — CID 134918417

IUPAC1-benzyl-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)C(C(=O)O)C1
InChIInChI=1S/C17H19NO5/c1-3-23-17(22)13-9-14(16(20)21)15(19)18(11(13)2)10-12-7-5-4-6-8-12/h4-8,14H,3,9-10H2,1-2H3,(H,20,21)
InChIKeyCIPFCLFHDPKJOI-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.96
Rot. Bonds5

About 1-benzyl-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxylic acid

1-benzyl-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 134918417) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-benzyl-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxylic acid
PubChem CID134918417
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name1-benzyl-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)C(C(=O)O)C1
InChIInChI=1S/C17H19NO5/c1-3-23-17(22)13-9-14(16(20)21)15(19)18(11(13)2)10-12-7-5-4-6-8-12/h4-8,14H,3,9-10H2,1-2H3,(H,20,21)
InChIKeyCIPFCLFHDPKJOI-UHFFFAOYSA-N
XLogP1.96
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 1-benzyl-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxylic acid (CID 134918417) is 1-benzyl-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxylic acid is CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)C(C(=O)O)C1.
What is the InChIKey of 1-benzyl-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is CIPFCLFHDPKJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-3-23-17(22)13-9-14(16(20)21)15(19)18(11(13)2)10-12-7-5-4-6-8-12/h4-8,14H,3,9-10H2,1-2H3,(H,20,21).
What are the key properties of 1-benzyl-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxylic acid?
1-benzyl-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 134918417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).