diethyl 2-methyl-2-pyridin-3-ylpropanedioate

C13H17NO4 — CID 57301531

IUPACdiethyl 2-methyl-2-pyridin-3-ylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1cccnc1
InChIInChI=1S/C13H17NO4/c1-4-17-11(15)13(3,12(16)18-5-2)10-7-6-8-14-9-10/h6-9H,4-5H2,1-3H3
InChIKeyOUCLHKKATHXWFN-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.47
Rot. Bonds5

About diethyl 2-methyl-2-pyridin-3-ylpropanedioate

diethyl 2-methyl-2-pyridin-3-ylpropanedioate (PubChem CID 57301531) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is diethyl 2-methyl-2-pyridin-3-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-pyridin-3-ylpropanedioate
PubChem CID57301531
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namediethyl 2-methyl-2-pyridin-3-ylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1cccnc1
InChIInChI=1S/C13H17NO4/c1-4-17-11(15)13(3,12(16)18-5-2)10-7-6-8-14-9-10/h6-9H,4-5H2,1-3H3
InChIKeyOUCLHKKATHXWFN-UHFFFAOYSA-N
XLogP1.47
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.47
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

triethyl 2-pyridin-3-ylpropane-1,2,3-tricarboxylate
CID 6710382
3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid
CID 70347165
ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate
CID 167441467
ethyl 2-methyl-5-phenyl-2-pyridin-3-ylpentanoate
CID 175234972
ethyl 2-methoxy-2-(2-methylphenyl)-2-pyridin-3-ylacetate
CID 54223588
ethyl 2-[2-(diethylamino)ethylamino]-2-pyridin-3-ylpropanoate
CID 60992807
ethyl 3-methyl-4-(4-methylphenyl)-3-pyridin-3-ylbutanoate
CID 18624181
methyl 2-methyl-2-pyridin-3-ylpropanoate
CID 54537815
ethyl 2,2,2-trifluoroacetate;pyridine-3-carboxylic acid
CID 159414829
ethyl 2-(3-azidopropylamino)-2-pyridin-3-ylpropanoate
CID 66189937
methyl 2-bromo-2-pyridin-3-ylpropanoate
CID 22902516
diethyl 2-hydroxy-2-(2-pyridin-3-ylethyl)propanedioate
CID 19075739

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-pyridin-3-ylpropanedioate?
The IUPAC name of diethyl 2-methyl-2-pyridin-3-ylpropanedioate (CID 57301531) is diethyl 2-methyl-2-pyridin-3-ylpropanedioate.
What is the SMILES notation for diethyl 2-methyl-2-pyridin-3-ylpropanedioate?
The canonical SMILES for diethyl 2-methyl-2-pyridin-3-ylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)c1cccnc1.
What is the InChIKey of diethyl 2-methyl-2-pyridin-3-ylpropanedioate?
The InChIKey is OUCLHKKATHXWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-17-11(15)13(3,12(16)18-5-2)10-7-6-8-14-9-10/h6-9H,4-5H2,1-3H3.
What are the key properties of diethyl 2-methyl-2-pyridin-3-ylpropanedioate?
diethyl 2-methyl-2-pyridin-3-ylpropanedioate has a molecular weight of 251.28 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-pyridin-3-ylpropanedioate is sourced from PubChem (CID 57301531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).