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

C21H33NO4 — CID 14321556

IUPACdimethyl 4,5,6-tritert-butylpyridine-2,3-dicarboxylate
SMILESCOC(=O)c1nc(C(C)(C)C)c(C(C)(C)C)c(C(C)(C)C)c1C(=O)OC
InChIInChI=1S/C21H33NO4/c1-19(2,3)13-12(17(23)25-10)15(18(24)26-11)22-16(21(7,8)9)14(13)20(4,5)6/h1-11H3
InChIKeyAQTUAJPXTGARKZ-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.55
Rot. Bonds2

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

dimethyl 4,5,6-tritert-butylpyridine-2,3-dicarboxylate (PubChem CID 14321556) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is dimethyl 4,5,6-tritert-butylpyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,5,6-tritert-butylpyridine-2,3-dicarboxylate
PubChem CID14321556
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Namedimethyl 4,5,6-tritert-butylpyridine-2,3-dicarboxylate
SMILESCOC(=O)c1nc(C(C)(C)C)c(C(C)(C)C)c(C(C)(C)C)c1C(=O)OC
InChIInChI=1S/C21H33NO4/c1-19(2,3)13-12(17(23)25-10)15(18(24)26-11)22-16(21(7,8)9)14(13)20(4,5)6/h1-11H3
InChIKeyAQTUAJPXTGARKZ-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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5,6-tritert-butylpyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 4,5,6-tritert-butylpyridine-2,3-dicarboxylate (CID 14321556) is dimethyl 4,5,6-tritert-butylpyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4,5,6-tritert-butylpyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4,5,6-tritert-butylpyridine-2,3-dicarboxylate is COC(=O)c1nc(C(C)(C)C)c(C(C)(C)C)c(C(C)(C)C)c1C(=O)OC.
What is the InChIKey of dimethyl 4,5,6-tritert-butylpyridine-2,3-dicarboxylate?
The InChIKey is AQTUAJPXTGARKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-19(2,3)13-12(17(23)25-10)15(18(24)26-11)22-16(21(7,8)9)14(13)20(4,5)6/h1-11H3.
What are the key properties of dimethyl 4,5,6-tritert-butylpyridine-2,3-dicarboxylate?
dimethyl 4,5,6-tritert-butylpyridine-2,3-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 4,5,6-tritert-butylpyridine-2,3-dicarboxylate is sourced from PubChem (CID 14321556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).