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

C11H13NO3 — CID 62551209

IUPACethyl 3-oxo-4-pyridin-3-ylbutanoate
SMILESCCOC(=O)CC(=O)Cc1cccnc1
InChIInChI=1S/C11H13NO3/c1-2-15-11(14)7-10(13)6-9-4-3-5-12-8-9/h3-5,8H,2,6-7H2,1H3
InChIKeyYTAAHPNHBVSDPO-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.15
Rot. Bonds5

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

ethyl 3-oxo-4-pyridin-3-ylbutanoate (PubChem CID 62551209) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is ethyl 3-oxo-4-pyridin-3-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-pyridin-3-ylbutanoate
PubChem CID62551209
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Nameethyl 3-oxo-4-pyridin-3-ylbutanoate
SMILESCCOC(=O)CC(=O)Cc1cccnc1
InChIInChI=1S/C11H13NO3/c1-2-15-11(14)7-10(13)6-9-4-3-5-12-8-9/h3-5,8H,2,6-7H2,1H3
InChIKeyYTAAHPNHBVSDPO-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
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

ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
4-ethoxy-1-pyridin-3-ylbutan-2-one
CID 94504995
ethyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690912
ethyl 3-pyridin-3-ylpropanoate;hydrazine;3-pyridin-3-ylpropanehydrazide
CID 159498879
ethyl 3-[2-[(pyridin-3-ylmethylamino)methyl]phenyl]propanoate
CID 139608840
ethyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 60730072
CID 66868100
CID 66868100
4-methyl-1-pyridin-3-ylpentan-2-one
CID 12999593
N-methyl-2-pyridin-3-ylacetohydrazide
CID 116844877
1-pyridin-3-yldecan-2-one
CID 62621024
1-(3,4-dimethylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62551189
ethyl 3-pyridin-3-ylbutanoate
CID 12727116

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-pyridin-3-ylbutanoate?
The IUPAC name of ethyl 3-oxo-4-pyridin-3-ylbutanoate (CID 62551209) is ethyl 3-oxo-4-pyridin-3-ylbutanoate.
What is the SMILES notation for ethyl 3-oxo-4-pyridin-3-ylbutanoate?
The canonical SMILES for ethyl 3-oxo-4-pyridin-3-ylbutanoate is CCOC(=O)CC(=O)Cc1cccnc1.
What is the InChIKey of ethyl 3-oxo-4-pyridin-3-ylbutanoate?
The InChIKey is YTAAHPNHBVSDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-15-11(14)7-10(13)6-9-4-3-5-12-8-9/h3-5,8H,2,6-7H2,1H3.
What are the key properties of ethyl 3-oxo-4-pyridin-3-ylbutanoate?
ethyl 3-oxo-4-pyridin-3-ylbutanoate has a molecular weight of 207.23 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-pyridin-3-ylbutanoate is sourced from PubChem (CID 62551209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).