diethyl 2-pyridin-3-ylpropanedioate

C12H15NO4 — CID 11310925

IUPACdiethyl 2-pyridin-3-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccnc1
InChIInChI=1S/C12H15NO4/c1-3-16-11(14)10(12(15)17-4-2)9-6-5-7-13-8-9/h5-8,10H,3-4H2,1-2H3
InChIKeyAPNULZXQNQLNQO-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.29
Rot. Bonds5

About diethyl 2-pyridin-3-ylpropanedioate

diethyl 2-pyridin-3-ylpropanedioate (PubChem CID 11310925) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is diethyl 2-pyridin-3-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-pyridin-3-ylpropanedioate
PubChem CID11310925
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namediethyl 2-pyridin-3-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccnc1
InChIInChI=1S/C12H15NO4/c1-3-16-11(14)10(12(15)17-4-2)9-6-5-7-13-8-9/h5-8,10H,3-4H2,1-2H3
InChIKeyAPNULZXQNQLNQO-UHFFFAOYSA-N
XLogP1.29
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-pyridin-3-ylpropanedioate?
The IUPAC name of diethyl 2-pyridin-3-ylpropanedioate (CID 11310925) is diethyl 2-pyridin-3-ylpropanedioate.
What is the SMILES notation for diethyl 2-pyridin-3-ylpropanedioate?
The canonical SMILES for diethyl 2-pyridin-3-ylpropanedioate is CCOC(=O)C(C(=O)OCC)c1cccnc1.
What is the InChIKey of diethyl 2-pyridin-3-ylpropanedioate?
The InChIKey is APNULZXQNQLNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-16-11(14)10(12(15)17-4-2)9-6-5-7-13-8-9/h5-8,10H,3-4H2,1-2H3.
What are the key properties of diethyl 2-pyridin-3-ylpropanedioate?
diethyl 2-pyridin-3-ylpropanedioate has a molecular weight of 237.25 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-pyridin-3-ylpropanedioate is sourced from PubChem (CID 11310925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).