diethyl 2-(pyridin-4-ylmethyl)butanedioate

C14H19NO4 — CID 14982424

IUPACdiethyl 2-(pyridin-4-ylmethyl)butanedioate
SMILESCCOC(=O)CC(Cc1ccncc1)C(=O)OCC
InChIInChI=1S/C14H19NO4/c1-3-18-13(16)10-12(14(17)19-4-2)9-11-5-7-15-8-6-11/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyZKFBYAGTGPDDLF-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.76
Rot. Bonds7

About diethyl 2-(pyridin-4-ylmethyl)butanedioate

diethyl 2-(pyridin-4-ylmethyl)butanedioate (PubChem CID 14982424) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is diethyl 2-(pyridin-4-ylmethyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-(pyridin-4-ylmethyl)butanedioate
PubChem CID14982424
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namediethyl 2-(pyridin-4-ylmethyl)butanedioate
SMILESCCOC(=O)CC(Cc1ccncc1)C(=O)OCC
InChIInChI=1S/C14H19NO4/c1-3-18-13(16)10-12(14(17)19-4-2)9-11-5-7-15-8-6-11/h5-8,12H,3-4,9-10H2,1-2H3
InChIKeyZKFBYAGTGPDDLF-UHFFFAOYSA-N
XLogP1.76
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl (2S)-2-benzylbutanedioate
CID 24748926
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
diethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate
CID 14982438
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
ethyl 2-propan-2-yloxy-3-pyridin-4-ylpropanoate
CID 22494133
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
ethyl 4-methyl-3-pyridin-4-ylhexanoate
CID 171748001
ethyl 2-[propan-2-yl(pyridin-4-ylmethyl)amino]acetate
CID 62026995
ethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate
CID 11610865
ethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate
CID 134162113
dihexyl 2-benzylbutanedioate
CID 71443446

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(pyridin-4-ylmethyl)butanedioate?
The IUPAC name of diethyl 2-(pyridin-4-ylmethyl)butanedioate (CID 14982424) is diethyl 2-(pyridin-4-ylmethyl)butanedioate.
What is the SMILES notation for diethyl 2-(pyridin-4-ylmethyl)butanedioate?
The canonical SMILES for diethyl 2-(pyridin-4-ylmethyl)butanedioate is CCOC(=O)CC(Cc1ccncc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(pyridin-4-ylmethyl)butanedioate?
The InChIKey is ZKFBYAGTGPDDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-18-13(16)10-12(14(17)19-4-2)9-11-5-7-15-8-6-11/h5-8,12H,3-4,9-10H2,1-2H3.
What are the key properties of diethyl 2-(pyridin-4-ylmethyl)butanedioate?
diethyl 2-(pyridin-4-ylmethyl)butanedioate has a molecular weight of 265.31 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(pyridin-4-ylmethyl)butanedioate is sourced from PubChem (CID 14982424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).