dimethyl 2,5,6-tritert-butylpyridine-3,4-dicarboxylate

C21H33NO4 — CID 14321561

IUPACdimethyl 2,5,6-tritert-butylpyridine-3,4-dicarboxylate
SMILESCOC(=O)c1c(C(C)(C)C)nc(C(C)(C)C)c(C(C)(C)C)c1C(=O)OC
InChIInChI=1S/C21H33NO4/c1-19(2,3)14-12(17(23)25-10)13(18(24)26-11)15(20(4,5)6)22-16(14)21(7,8)9/h1-11H3
InChIKeyMHKUETPXJSDUMO-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.55
Rot. Bonds2

About dimethyl 2,5,6-tritert-butylpyridine-3,4-dicarboxylate

dimethyl 2,5,6-tritert-butylpyridine-3,4-dicarboxylate (PubChem CID 14321561) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is dimethyl 2,5,6-tritert-butylpyridine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5,6-tritert-butylpyridine-3,4-dicarboxylate
PubChem CID14321561
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Namedimethyl 2,5,6-tritert-butylpyridine-3,4-dicarboxylate
SMILESCOC(=O)c1c(C(C)(C)C)nc(C(C)(C)C)c(C(C)(C)C)c1C(=O)OC
InChIInChI=1S/C21H33NO4/c1-19(2,3)14-12(17(23)25-10)13(18(24)26-11)15(20(4,5)6)22-16(14)21(7,8)9/h1-11H3
InChIKeyMHKUETPXJSDUMO-UHFFFAOYSA-N
XLogP4.55
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 2,5,6-tritert-butylpyridine-3,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5,6-tritert-butylpyridine-3,4-dicarboxylate?
The IUPAC name of dimethyl 2,5,6-tritert-butylpyridine-3,4-dicarboxylate (CID 14321561) is dimethyl 2,5,6-tritert-butylpyridine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5,6-tritert-butylpyridine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5,6-tritert-butylpyridine-3,4-dicarboxylate is COC(=O)c1c(C(C)(C)C)nc(C(C)(C)C)c(C(C)(C)C)c1C(=O)OC.
What is the InChIKey of dimethyl 2,5,6-tritert-butylpyridine-3,4-dicarboxylate?
The InChIKey is MHKUETPXJSDUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-19(2,3)14-12(17(23)25-10)13(18(24)26-11)15(20(4,5)6)22-16(14)21(7,8)9/h1-11H3.
What are the key properties of dimethyl 2,5,6-tritert-butylpyridine-3,4-dicarboxylate?
dimethyl 2,5,6-tritert-butylpyridine-3,4-dicarboxylate has a molecular weight of 363.50 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5,6-tritert-butylpyridine-3,4-dicarboxylate is sourced from PubChem (CID 14321561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).