diethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate

C16H23NO4 — CID 14982438

IUPACdiethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate
SMILESCCOC(=O)CC(Cc1cc(C)nc(C)c1)C(=O)OCC
InChIInChI=1S/C16H23NO4/c1-5-20-15(18)10-14(16(19)21-6-2)9-13-7-11(3)17-12(4)8-13/h7-8,14H,5-6,9-10H2,1-4H3
InChIKeyWFJCNRZOLMRVEN-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.37
Rot. Bonds7

About diethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate

diethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate (PubChem CID 14982438) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is diethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate.

Molecular Properties

Compound Namediethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate
PubChem CID14982438
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namediethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate
SMILESCCOC(=O)CC(Cc1cc(C)nc(C)c1)C(=O)OCC
InChIInChI=1S/C16H23NO4/c1-5-20-15(18)10-14(16(19)21-6-2)9-13-7-11(3)17-12(4)8-13/h7-8,14H,5-6,9-10H2,1-4H3
InChIKeyWFJCNRZOLMRVEN-UHFFFAOYSA-N
XLogP2.37
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 2-(pyridin-4-ylmethyl)butanedioate
CID 14982424
diethyl (2S)-2-benzylbutanedioate
CID 24748926
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
diethyl 2-(2,6-dimethyl-4-pyridinyl)propanedioate
CID 175006803
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
ethyl 2-(aminomethyl)-3-(2-methylquinolin-6-yl)propanoate
CID 105379036
diethyl (2S)-2-(2-methylpropyl)butanedioate
CID 102063986
ethyl 3-amino-3-(2-methylquinolin-4-yl)propanoate
CID 79237557
didecyl 2-[(3-methylphenyl)methyl]butanedioate
CID 71443420
diethyl 3-butanoylpentanedioate
CID 176850619
4-(2,6-dimethyl-4-pyridinyl)-3-methylbutan-2-ol
CID 102262776
diethyl 2-(3-aminopropyl)butanedioate
CID 90300606

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate?
The IUPAC name of diethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate (CID 14982438) is diethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate.
What is the SMILES notation for diethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate?
The canonical SMILES for diethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate is CCOC(=O)CC(Cc1cc(C)nc(C)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate?
The InChIKey is WFJCNRZOLMRVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-20-15(18)10-14(16(19)21-6-2)9-13-7-11(3)17-12(4)8-13/h7-8,14H,5-6,9-10H2,1-4H3.
What are the key properties of diethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate?
diethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate has a molecular weight of 293.36 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate is sourced from PubChem (CID 14982438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).