6-tert-butyl-2-ethylpyridine-3,4-dicarboxylate

C13H15NO4-2 — CID 6947394

IUPAC6-tert-butyl-2-ethylpyridine-3,4-dicarboxylate
SMILESCCc1nc(C(C)(C)C)cc(C(=O)[O-])c1C(=O)[O-]
InChIInChI=1S/C13H17NO4/c1-5-8-10(12(17)18)7(11(15)16)6-9(14-8)13(2,3)4/h6H,5H2,1-4H3,(H,15,16)(H,17,18)/p-2
InChIKeyLFIAGOQGOGKRGE-UHFFFAOYSA-L
MW249.27 g/mol
LogP-0.33
Rot. Bonds3

About 6-tert-butyl-2-ethylpyridine-3,4-dicarboxylate

6-tert-butyl-2-ethylpyridine-3,4-dicarboxylate (PubChem CID 6947394) has the molecular formula C13H15NO4-2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 6-tert-butyl-2-ethylpyridine-3,4-dicarboxylate.

Molecular Properties

Compound Name6-tert-butyl-2-ethylpyridine-3,4-dicarboxylate
PubChem CID6947394
Molecular FormulaC13H15NO4-2
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name6-tert-butyl-2-ethylpyridine-3,4-dicarboxylate
SMILESCCc1nc(C(C)(C)C)cc(C(=O)[O-])c1C(=O)[O-]
InChIInChI=1S/C13H17NO4/c1-5-8-10(12(17)18)7(11(15)16)6-9(14-8)13(2,3)4/h6H,5H2,1-4H3,(H,15,16)(H,17,18)/p-2
InChIKeyLFIAGOQGOGKRGE-UHFFFAOYSA-L
XLogP-0.33
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-ethylpyridine-3,4-dicarboxylate?
The IUPAC name of 6-tert-butyl-2-ethylpyridine-3,4-dicarboxylate (CID 6947394) is 6-tert-butyl-2-ethylpyridine-3,4-dicarboxylate.
What is the SMILES notation for 6-tert-butyl-2-ethylpyridine-3,4-dicarboxylate?
The canonical SMILES for 6-tert-butyl-2-ethylpyridine-3,4-dicarboxylate is CCc1nc(C(C)(C)C)cc(C(=O)[O-])c1C(=O)[O-].
What is the InChIKey of 6-tert-butyl-2-ethylpyridine-3,4-dicarboxylate?
The InChIKey is LFIAGOQGOGKRGE-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H17NO4/c1-5-8-10(12(17)18)7(11(15)16)6-9(14-8)13(2,3)4/h6H,5H2,1-4H3,(H,15,16)(H,17,18)/p-2.
What are the key properties of 6-tert-butyl-2-ethylpyridine-3,4-dicarboxylate?
6-tert-butyl-2-ethylpyridine-3,4-dicarboxylate has a molecular weight of 249.27 g/mol, XLogP of -0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-ethylpyridine-3,4-dicarboxylate is sourced from PubChem (CID 6947394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).