ethyl 2-butan-2-yl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

C12H17NO4 — CID 123616005

IUPACethyl 2-butan-2-yl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)cc(=O)[nH]c1C(C)CC
InChIInChI=1S/C12H17NO4/c1-4-7(3)11-10(12(16)17-5-2)8(14)6-9(15)13-11/h6-7H,4-5H2,1-3H3,(H2,13,14,15)
InChIKeyJIRWIZGGZPHJDG-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.77
Rot. Bonds4

About ethyl 2-butan-2-yl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

ethyl 2-butan-2-yl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 123616005) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 2-butan-2-yl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-butan-2-yl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
PubChem CID123616005
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 2-butan-2-yl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)cc(=O)[nH]c1C(C)CC
InChIInChI=1S/C12H17NO4/c1-4-7(3)11-10(12(16)17-5-2)8(14)6-9(15)13-11/h6-7H,4-5H2,1-3H3,(H2,13,14,15)
InChIKeyJIRWIZGGZPHJDG-UHFFFAOYSA-N
XLogP1.77
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-chloro-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 54731423
ethyl 4-amino-2-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 133093404
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl 6-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate
CID 54738298
ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate
CID 2385893
ethyl 6-(ethoxymethyl)-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate
CID 164676176
ethyl 2,6-di(butan-2-yl)benzoate
CID 166060027
2-butan-2-yl-6-methyl-4-oxo-1H-pyridine-3-carboxylic acid
CID 90041042
ethyl 6-(1-cyclohexylethyl)-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate
CID 141247359
ethyl 4-amino-2-ethoxy-6-oxo-1H-pyridine-3-carboxylate
CID 13086384
ethyl 2-cyano-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 134673857
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
CID 159167019

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butan-2-yl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2-butan-2-yl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (CID 123616005) is ethyl 2-butan-2-yl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-butan-2-yl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-butan-2-yl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(O)cc(=O)[nH]c1C(C)CC.
What is the InChIKey of ethyl 2-butan-2-yl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is JIRWIZGGZPHJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-7(3)11-10(12(16)17-5-2)8(14)6-9(15)13-11/h6-7H,4-5H2,1-3H3,(H2,13,14,15).
What are the key properties of ethyl 2-butan-2-yl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
ethyl 2-butan-2-yl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butan-2-yl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 123616005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).