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

C11H13NO3 — CID 4248889

IUPACethyl 4-oxo-4-pyridin-3-ylbutanoate
SMILESCCOC(=O)CCC(=O)c1cccnc1
InChIInChI=1S/C11H13NO3/c1-2-15-11(14)6-5-10(13)9-4-3-7-12-8-9/h3-4,7-8H,2,5-6H2,1H3
InChIKeyPCCAREBWDSOBIW-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.61
Rot. Bonds5

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

ethyl 4-oxo-4-pyridin-3-ylbutanoate (PubChem CID 4248889) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is ethyl 4-oxo-4-pyridin-3-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-pyridin-3-ylbutanoate
PubChem CID4248889
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Nameethyl 4-oxo-4-pyridin-3-ylbutanoate
SMILESCCOC(=O)CCC(=O)c1cccnc1
InChIInChI=1S/C11H13NO3/c1-2-15-11(14)6-5-10(13)9-4-3-7-12-8-9/h3-4,7-8H,2,5-6H2,1H3
InChIKeyPCCAREBWDSOBIW-UHFFFAOYSA-N
XLogP1.61
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-pyridin-3-ylbutanoate?
The IUPAC name of ethyl 4-oxo-4-pyridin-3-ylbutanoate (CID 4248889) is ethyl 4-oxo-4-pyridin-3-ylbutanoate.
What is the SMILES notation for ethyl 4-oxo-4-pyridin-3-ylbutanoate?
The canonical SMILES for ethyl 4-oxo-4-pyridin-3-ylbutanoate is CCOC(=O)CCC(=O)c1cccnc1.
What is the InChIKey of ethyl 4-oxo-4-pyridin-3-ylbutanoate?
The InChIKey is PCCAREBWDSOBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-15-11(14)6-5-10(13)9-4-3-7-12-8-9/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of ethyl 4-oxo-4-pyridin-3-ylbutanoate?
ethyl 4-oxo-4-pyridin-3-ylbutanoate has a molecular weight of 207.23 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-pyridin-3-ylbutanoate is sourced from PubChem (CID 4248889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).