3-acetyl-5-ethoxycarbonyl-2-methylpyridine-4-carboxylic acid

C12H13NO5 — CID 24973251

IUPAC3-acetyl-5-ethoxycarbonyl-2-methylpyridine-4-carboxylic acid
SMILESCCOC(=O)c1cnc(C)c(C(C)=O)c1C(=O)O
InChIInChI=1S/C12H13NO5/c1-4-18-12(17)8-5-13-6(2)9(7(3)14)10(8)11(15)16/h5H,4H2,1-3H3,(H,15,16)
InChIKeySNBJBPYKHXRETJ-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.47
Rot. Bonds4

About 3-acetyl-5-ethoxycarbonyl-2-methylpyridine-4-carboxylic acid

3-acetyl-5-ethoxycarbonyl-2-methylpyridine-4-carboxylic acid (PubChem CID 24973251) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-acetyl-5-ethoxycarbonyl-2-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-5-ethoxycarbonyl-2-methylpyridine-4-carboxylic acid
PubChem CID24973251
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-acetyl-5-ethoxycarbonyl-2-methylpyridine-4-carboxylic acid
SMILESCCOC(=O)c1cnc(C)c(C(C)=O)c1C(=O)O
InChIInChI=1S/C12H13NO5/c1-4-18-12(17)8-5-13-6(2)9(7(3)14)10(8)11(15)16/h5H,4H2,1-3H3,(H,15,16)
InChIKeySNBJBPYKHXRETJ-UHFFFAOYSA-N
XLogP1.47
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethoxycarbonyl-3-hydroxy-2-phenylpyridine-4-carboxylic acid;hydrochloride
CID 131710706
ethyl 5-acetyl-3,6-dimethylpyridazine-4-carboxylate
CID 15307848
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
ethyl 5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylate
CID 45097237
5-ethoxycarbonyl-4-methylpyrimidin-2-olate
CID 171316032
ethyl 2-iodo-4-methylpyrimidine-5-carboxylate
CID 89308178
ethyl 2-(4-acetyl-5-methylpyrazol-1-yl)-4-methylpyrimidine-5-carboxylate
CID 39355013
ethyl 4-methyl-2-thiomorpholin-4-ylpyrimidine-5-carboxylate
CID 46397674
ethyl 3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
CID 71747575
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
ethyl 4-methyl-2-morpholin-4-ylpyrimidine-5-carboxylate
CID 12662938
5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid;hydrochloride
CID 159409477

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-ethoxycarbonyl-2-methylpyridine-4-carboxylic acid?
The IUPAC name of 3-acetyl-5-ethoxycarbonyl-2-methylpyridine-4-carboxylic acid (CID 24973251) is 3-acetyl-5-ethoxycarbonyl-2-methylpyridine-4-carboxylic acid.
What is the SMILES notation for 3-acetyl-5-ethoxycarbonyl-2-methylpyridine-4-carboxylic acid?
The canonical SMILES for 3-acetyl-5-ethoxycarbonyl-2-methylpyridine-4-carboxylic acid is CCOC(=O)c1cnc(C)c(C(C)=O)c1C(=O)O.
What is the InChIKey of 3-acetyl-5-ethoxycarbonyl-2-methylpyridine-4-carboxylic acid?
The InChIKey is SNBJBPYKHXRETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-4-18-12(17)8-5-13-6(2)9(7(3)14)10(8)11(15)16/h5H,4H2,1-3H3,(H,15,16).
What are the key properties of 3-acetyl-5-ethoxycarbonyl-2-methylpyridine-4-carboxylic acid?
3-acetyl-5-ethoxycarbonyl-2-methylpyridine-4-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-ethoxycarbonyl-2-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 24973251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).