diethyl 3-oxo-2-pyridin-4-ylpentanedioate

C14H17NO5 — CID 22022924

IUPACdiethyl 3-oxo-2-pyridin-4-ylpentanedioate
SMILESCCOC(=O)CC(=O)C(C(=O)OCC)c1ccncc1
InChIInChI=1S/C14H17NO5/c1-3-19-12(17)9-11(16)13(14(18)20-4-2)10-5-7-15-8-6-10/h5-8,13H,3-4,9H2,1-2H3
InChIKeyBVWCVIYHFBVXEL-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.25
Rot. Bonds7

About diethyl 3-oxo-2-pyridin-4-ylpentanedioate

diethyl 3-oxo-2-pyridin-4-ylpentanedioate (PubChem CID 22022924) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is diethyl 3-oxo-2-pyridin-4-ylpentanedioate.

Molecular Properties

Compound Namediethyl 3-oxo-2-pyridin-4-ylpentanedioate
PubChem CID22022924
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namediethyl 3-oxo-2-pyridin-4-ylpentanedioate
SMILESCCOC(=O)CC(=O)C(C(=O)OCC)c1ccncc1
InChIInChI=1S/C14H17NO5/c1-3-19-12(17)9-11(16)13(14(18)20-4-2)10-5-7-15-8-6-10/h5-8,13H,3-4,9H2,1-2H3
InChIKeyBVWCVIYHFBVXEL-UHFFFAOYSA-N
XLogP1.25
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3-oxo-2-phenylpentanedioate
CID 22022915
ethyl 3-oxo-2-pyridin-4-ylbutanoate
CID 54340511
ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate
CID 71733856
ethyl 4-methyl-3-pyridin-4-ylhexanoate
CID 171748001
ethyl 3-oxo-2-phenylpentanoate
CID 57306037
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
diethyl 2-(pyridin-4-ylmethyl)butanedioate
CID 14982424
sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate
CID 139263957
ethyl 3-pyridin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817242
ethyl 2-[[methyl(pyridin-4-yl)carbamoyl]amino]acetate
CID 106936673
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
ethyl 2-[propyl(pyridin-4-yl)amino]acetate
CID 62006270

Frequently Asked Questions

What is the IUPAC name of diethyl 3-oxo-2-pyridin-4-ylpentanedioate?
The IUPAC name of diethyl 3-oxo-2-pyridin-4-ylpentanedioate (CID 22022924) is diethyl 3-oxo-2-pyridin-4-ylpentanedioate.
What is the SMILES notation for diethyl 3-oxo-2-pyridin-4-ylpentanedioate?
The canonical SMILES for diethyl 3-oxo-2-pyridin-4-ylpentanedioate is CCOC(=O)CC(=O)C(C(=O)OCC)c1ccncc1.
What is the InChIKey of diethyl 3-oxo-2-pyridin-4-ylpentanedioate?
The InChIKey is BVWCVIYHFBVXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-19-12(17)9-11(16)13(14(18)20-4-2)10-5-7-15-8-6-10/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of diethyl 3-oxo-2-pyridin-4-ylpentanedioate?
diethyl 3-oxo-2-pyridin-4-ylpentanedioate has a molecular weight of 279.29 g/mol, XLogP of 1.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-oxo-2-pyridin-4-ylpentanedioate is sourced from PubChem (CID 22022924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).