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

C13H15NO4 — CID 102130111

IUPACethyl 2-acetyl-3-oxo-2-pyridin-4-ylbutanoate
SMILESCCOC(=O)C(C(C)=O)(C(C)=O)c1ccncc1
InChIInChI=1S/C13H15NO4/c1-4-18-12(17)13(9(2)15,10(3)16)11-5-7-14-8-6-11/h5-8H,4H2,1-3H3
InChIKeyFRPNXWLFOCICAJ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.06
Rot. Bonds5

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

ethyl 2-acetyl-3-oxo-2-pyridin-4-ylbutanoate (PubChem CID 102130111) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 2-acetyl-3-oxo-2-pyridin-4-ylbutanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-oxo-2-pyridin-4-ylbutanoate
PubChem CID102130111
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 2-acetyl-3-oxo-2-pyridin-4-ylbutanoate
SMILESCCOC(=O)C(C(C)=O)(C(C)=O)c1ccncc1
InChIInChI=1S/C13H15NO4/c1-4-18-12(17)13(9(2)15,10(3)16)11-5-7-14-8-6-11/h5-8H,4H2,1-3H3
InChIKeyFRPNXWLFOCICAJ-UHFFFAOYSA-N
XLogP1.06
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate
CID 62397575
ethyl 2-cyano-2-pyridin-4-ylpropanoate
CID 12758197
ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate
CID 62551421
ethyl 2-(1-hydroxy-1-pyridin-4-ylethyl)pentanoate
CID 83042470
triethyl pyridin-2-ylmethanetricarboxylate
CID 102130107
ethyl (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
ethyl 3-(propylamino)-3-pyridin-4-ylbutanoate
CID 65236089
triethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate
CID 15310502
ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate
CID 145065639
1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate
CID 18949137
ethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate
CID 59741509
ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate
CID 106488674

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-oxo-2-pyridin-4-ylbutanoate?
The IUPAC name of ethyl 2-acetyl-3-oxo-2-pyridin-4-ylbutanoate (CID 102130111) is ethyl 2-acetyl-3-oxo-2-pyridin-4-ylbutanoate.
What is the SMILES notation for ethyl 2-acetyl-3-oxo-2-pyridin-4-ylbutanoate?
The canonical SMILES for ethyl 2-acetyl-3-oxo-2-pyridin-4-ylbutanoate is CCOC(=O)C(C(C)=O)(C(C)=O)c1ccncc1.
What is the InChIKey of ethyl 2-acetyl-3-oxo-2-pyridin-4-ylbutanoate?
The InChIKey is FRPNXWLFOCICAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-4-18-12(17)13(9(2)15,10(3)16)11-5-7-14-8-6-11/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-acetyl-3-oxo-2-pyridin-4-ylbutanoate?
ethyl 2-acetyl-3-oxo-2-pyridin-4-ylbutanoate has a molecular weight of 249.27 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-oxo-2-pyridin-4-ylbutanoate is sourced from PubChem (CID 102130111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).