diethyl 2-(pyridine-3-carbonyl)butanedioate

C14H17NO5 — CID 45039205

IUPACdiethyl 2-(pyridine-3-carbonyl)butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)C(=O)c1cccnc1
InChIInChI=1S/C14H17NO5/c1-3-19-12(16)8-11(14(18)20-4-2)13(17)10-6-5-7-15-9-10/h5-7,9,11H,3-4,8H2,1-2H3
InChIKeyQXXITRIGTFCJBO-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.40
Rot. Bonds7

About diethyl 2-(pyridine-3-carbonyl)butanedioate

diethyl 2-(pyridine-3-carbonyl)butanedioate (PubChem CID 45039205) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is diethyl 2-(pyridine-3-carbonyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-(pyridine-3-carbonyl)butanedioate
PubChem CID45039205
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namediethyl 2-(pyridine-3-carbonyl)butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)C(=O)c1cccnc1
InChIInChI=1S/C14H17NO5/c1-3-19-12(16)8-11(14(18)20-4-2)13(17)10-6-5-7-15-9-10/h5-7,9,11H,3-4,8H2,1-2H3
InChIKeyQXXITRIGTFCJBO-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
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

ethyl 3-pyridin-3-ylpentanoate
CID 171747994
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
ethyl 3-(pyridine-3-carbonyl)but-3-enoate
CID 22457754
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
ethyl 2-diazo-2-pyridin-3-ylacetate
CID 170961774
ethyl (3S)-3-amino-3-pyridin-3-ylpropanoate;dihydrochloride
CID 44891224
ethyl 3-oxo-2-(pyridine-3-carbothioylamino)butanoate
CID 134392086
ethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate
CID 70637609
ethyl 3-methyl-4-oxo-4-(4-pyridin-3-yloxyphenyl)butanoate
CID 14798053
2,2-diamino-1-pyridin-3-ylethanone
CID 174594045
2-chloro-1-pyridin-3-ylbutan-1-one
CID 19779673

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(pyridine-3-carbonyl)butanedioate?
The IUPAC name of diethyl 2-(pyridine-3-carbonyl)butanedioate (CID 45039205) is diethyl 2-(pyridine-3-carbonyl)butanedioate.
What is the SMILES notation for diethyl 2-(pyridine-3-carbonyl)butanedioate?
The canonical SMILES for diethyl 2-(pyridine-3-carbonyl)butanedioate is CCOC(=O)CC(C(=O)OCC)C(=O)c1cccnc1.
What is the InChIKey of diethyl 2-(pyridine-3-carbonyl)butanedioate?
The InChIKey is QXXITRIGTFCJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-19-12(16)8-11(14(18)20-4-2)13(17)10-6-5-7-15-9-10/h5-7,9,11H,3-4,8H2,1-2H3.
What are the key properties of diethyl 2-(pyridine-3-carbonyl)butanedioate?
diethyl 2-(pyridine-3-carbonyl)butanedioate has a molecular weight of 279.29 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(pyridine-3-carbonyl)butanedioate is sourced from PubChem (CID 45039205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).