diethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate

C15H21NO4 — CID 103973006

IUPACdiethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC)(Cc1ccccn1)C(=O)OCC
InChIInChI=1S/C15H21NO4/c1-4-15(13(17)19-5-2,14(18)20-6-3)11-12-9-7-8-10-16-12/h7-10H,4-6,11H2,1-3H3
InChIKeyRBMYBWZYFWUHCE-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.15
Rot. Bonds7

About diethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate

diethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate (PubChem CID 103973006) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is diethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate
PubChem CID103973006
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namediethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC)(Cc1ccccn1)C(=O)OCC
InChIInChI=1S/C15H21NO4/c1-4-15(13(17)19-5-2,14(18)20-6-3)11-12-9-7-8-10-16-12/h7-10H,4-6,11H2,1-3H3
InChIKeyRBMYBWZYFWUHCE-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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-(methylamino)-2,3-dipyridin-2-ylpropanoate
CID 174613279
ethyl 2-dimethoxyphosphoryl-2-hydroxy-3-pyridin-2-ylpropanoate
CID 19084757
2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 103974346
triethyl pyridin-2-ylmethanetricarboxylate
CID 102130107
ethyl 2-[(2-pyridin-2-ylacetyl)amino]acetate
CID 55026375
2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 104814227
ethyl (2R)-2-amino-3-pyridin-2-ylpropanoate
CID 57496737
ethyl acetate;2-pyridin-2-ylacetic acid
CID 70044808
diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate
CID 103972968
diethyl 2-methyl-2-[4-[methyl(pyridin-2-ylmethyl)amino]butyl]propanedioate
CID 10545816
ethyl 2-methyl-2-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79471489
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate (CID 103973006) is diethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate is CCOC(=O)C(CC)(Cc1ccccn1)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate?
The InChIKey is RBMYBWZYFWUHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-15(13(17)19-5-2,14(18)20-6-3)11-12-9-7-8-10-16-12/h7-10H,4-6,11H2,1-3H3.
What are the key properties of diethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate?
diethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate has a molecular weight of 279.34 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate is sourced from PubChem (CID 103973006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).