diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate

C15H21NO4 — CID 67382967

IUPACdiethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)Cc1cccnc1
InChIInChI=1S/C15H21NO4/c1-4-19-14(17)13(15(18)20-5-2)11(3)9-12-7-6-8-16-10-12/h6-8,10-11,13H,4-5,9H2,1-3H3
InChIKeyREORIZAJSTUOKJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.00
Rot. Bonds7

About diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate

diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate (PubChem CID 67382967) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate
PubChem CID67382967
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namediethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)Cc1cccnc1
InChIInChI=1S/C15H21NO4/c1-4-19-14(17)13(15(18)20-5-2)11(3)9-12-7-6-8-16-10-12/h6-8,10-11,13H,4-5,9H2,1-3H3
InChIKeyREORIZAJSTUOKJ-UHFFFAOYSA-N
XLogP2.00
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.00
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-fluoro-3-pyridin-3-ylpropanoate
CID 55265604
ethyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690912
methyl 2-(pyridin-3-ylmethyl)pentanoate
CID 174237588
2-methyl-1-pyridin-3-ylpentan-3-one
CID 57063498
ethyl 2-(3-pyridin-3-ylpropanoylamino)propanoate
CID 61344596
ethyl N-[2-(4-methylphenyl)-3-pyridin-3-ylpropyl]carbamate
CID 110361056
ethyl 3-oxo-4-pyridin-3-ylbutanoate
CID 62551209
pyridin-3-ylmethyl 2-propylpentanoate
CID 10243172
iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)
CID 159970189
1-pyridin-3-ylpentan-2-ol
CID 62553061
3-(aminomethyl)-4-pyridin-3-ylbutan-2-one
CID 86775823
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate (CID 67382967) is diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C(C)Cc1cccnc1.
What is the InChIKey of diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate?
The InChIKey is REORIZAJSTUOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-19-14(17)13(15(18)20-5-2)11(3)9-12-7-6-8-16-10-12/h6-8,10-11,13H,4-5,9H2,1-3H3.
What are the key properties of diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate?
diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate has a molecular weight of 279.34 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate is sourced from PubChem (CID 67382967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).