ethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate

C13H17NO4 — CID 14964584

IUPACethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)c(=O)[nH]c1C(C)C
InChIInChI=1S/C13H17NO4/c1-5-18-13(17)10-6-9(8(4)15)12(16)14-11(10)7(2)3/h6-7H,5H2,1-4H3,(H,14,16)
InChIKeyRJIDTAQWRZXCDP-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.88
Rot. Bonds4

About ethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate

ethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate (PubChem CID 14964584) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
PubChem CID14964584
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)c(=O)[nH]c1C(C)C
InChIInChI=1S/C13H17NO4/c1-5-18-13(17)10-6-9(8(4)15)12(16)14-11(10)7(2)3/h6-7H,5H2,1-4H3,(H,14,16)
InChIKeyRJIDTAQWRZXCDP-UHFFFAOYSA-N
XLogP1.88
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-methyl-6-oxo-1H-pyridine-3,5-dicarboxylate
CID 754450
ethyl 5-acetyl-6-methyl-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 972820
ethyl 2,6-dioxo-1,5-dihydropyrido[2,3-b]pyrazine-7-carboxylate
CID 168862194
ethyl 6-oxo-2-propyl-1H-pyrimidine-5-carboxylate
CID 12901694
ethyl 2,5,8-trioxo-1H-quinoline-3-carboxylate
CID 121003181
ethyl 6-oxo-2-propan-2-yl-5-[2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-pyridine-3-carboxylate
CID 10004015
ethyl 5-acetyl-2-methyl-1H-pyrrole-3-carboxylate
CID 25219910
ethyl 2-acetyl-4-aminobenzoate
CID 70477143
ethyl 6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66490237
diethyl 2-oxo-1H-quinoline-3,8-dicarboxylate
CID 6501538
ethyl 5-acetyl-2-amino-1-methyl-6-oxopyridine-3-carboxylate
CID 2997731
diethyl 2-oxo-6-piperidin-1-yl-1H-pyridine-3,5-dicarboxylate
CID 3810203

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate (CID 14964584) is ethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(C(C)=O)c(=O)[nH]c1C(C)C.
What is the InChIKey of ethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The InChIKey is RJIDTAQWRZXCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-5-18-13(17)10-6-9(8(4)15)12(16)14-11(10)7(2)3/h6-7H,5H2,1-4H3,(H,14,16).
What are the key properties of ethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
ethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 14964584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).