ethyl 3-oxo-2-pyridin-4-ylbutanoate

C11H13NO3 — CID 54340511

IUPACethyl 3-oxo-2-pyridin-4-ylbutanoate
SMILESCCOC(=O)C(C(C)=O)c1ccncc1
InChIInChI=1S/C11H13NO3/c1-3-15-11(14)10(8(2)13)9-4-6-12-7-5-9/h4-7,10H,3H2,1-2H3
InChIKeyTYPOOKPWYBHVJC-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.32
Rot. Bonds4

About ethyl 3-oxo-2-pyridin-4-ylbutanoate

ethyl 3-oxo-2-pyridin-4-ylbutanoate (PubChem CID 54340511) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is ethyl 3-oxo-2-pyridin-4-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-pyridin-4-ylbutanoate
PubChem CID54340511
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Nameethyl 3-oxo-2-pyridin-4-ylbutanoate
SMILESCCOC(=O)C(C(C)=O)c1ccncc1
InChIInChI=1S/C11H13NO3/c1-3-15-11(14)10(8(2)13)9-4-6-12-7-5-9/h4-7,10H,3H2,1-2H3
InChIKeyTYPOOKPWYBHVJC-UHFFFAOYSA-N
XLogP1.32
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3-oxo-2-pyridin-4-ylpentanedioate
CID 22022924
ethyl 2-(4-acetylphenyl)-3-oxobutanoate
CID 16663890
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate
CID 139263957
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799
ethyl 4-methyl-3-pyridin-4-ylhexanoate
CID 171748001
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate
CID 71733856
ethyl 2-fluoro-3-oxo-3-pyridin-4-ylpropanoate
CID 10330780
ethyl (2S)-2-morpholin-4-yl-2-pyridin-4-ylacetate
CID 124585393
methyl 3-oxo-2-pyridin-3-ylbutanoate
CID 54382614
3-ethoxy-3-oxo-2-pyridin-4-yloxypropanoic acid
CID 54026335

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-pyridin-4-ylbutanoate?
The IUPAC name of ethyl 3-oxo-2-pyridin-4-ylbutanoate (CID 54340511) is ethyl 3-oxo-2-pyridin-4-ylbutanoate.
What is the SMILES notation for ethyl 3-oxo-2-pyridin-4-ylbutanoate?
The canonical SMILES for ethyl 3-oxo-2-pyridin-4-ylbutanoate is CCOC(=O)C(C(C)=O)c1ccncc1.
What is the InChIKey of ethyl 3-oxo-2-pyridin-4-ylbutanoate?
The InChIKey is TYPOOKPWYBHVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-3-15-11(14)10(8(2)13)9-4-6-12-7-5-9/h4-7,10H,3H2,1-2H3.
What are the key properties of ethyl 3-oxo-2-pyridin-4-ylbutanoate?
ethyl 3-oxo-2-pyridin-4-ylbutanoate has a molecular weight of 207.23 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-pyridin-4-ylbutanoate is sourced from PubChem (CID 54340511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).