4-O-tert-butyl 5-O-methyl 3,6-dimethyl-1,4-dihydropyridazine-4,5-dicarboxylate

C13H20N2O4 — CID 15307844

IUPAC4-O-tert-butyl 5-O-methyl 3,6-dimethyl-1,4-dihydropyridazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NN=C(C)C1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O4/c1-7-9(11(16)18-6)10(8(2)15-14-7)12(17)19-13(3,4)5/h10,14H,1-6H3
InChIKeyKTAHZAOSQLQANL-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.37
Rot. Bonds2

About 4-O-tert-butyl 5-O-methyl 3,6-dimethyl-1,4-dihydropyridazine-4,5-dicarboxylate

4-O-tert-butyl 5-O-methyl 3,6-dimethyl-1,4-dihydropyridazine-4,5-dicarboxylate (PubChem CID 15307844) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-O-tert-butyl 5-O-methyl 3,6-dimethyl-1,4-dihydropyridazine-4,5-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 5-O-methyl 3,6-dimethyl-1,4-dihydropyridazine-4,5-dicarboxylate
PubChem CID15307844
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-O-tert-butyl 5-O-methyl 3,6-dimethyl-1,4-dihydropyridazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NN=C(C)C1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O4/c1-7-9(11(16)18-6)10(8(2)15-14-7)12(17)19-13(3,4)5/h10,14H,1-6H3
InChIKeyKTAHZAOSQLQANL-UHFFFAOYSA-N
XLogP1.37
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-methyl-2H-azirine-2-carboxylate
CID 86223118
tetramethyl 1,4-dihydropyridazine-3,4,5,6-tetracarboxylate
CID 101000020
3-O,4-O-ditert-butyl 5-O-methyl 2-(tert-butylamino)-6-(2-methoxy-2-oxoethyl)-4H-pyran-3,4,5-tricarboxylate
CID 135002523
dimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4644958
5-O-tert-butyl 3-O-methyl (4S,5S)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 9430199
tert-butyl (2R)-3,3-dimethylaziridine-2-carboxylate
CID 124671307
5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46914021
methyl 4-tert-butyl-6-methyl-2-methylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 89042176
dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate
CID 5358294
6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate
CID 149019352
tert-butyl 5-methyl-1,3,4-oxadiazole-2-carboxylate
CID 132534767
3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate
CID 141137562

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 5-O-methyl 3,6-dimethyl-1,4-dihydropyridazine-4,5-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 5-O-methyl 3,6-dimethyl-1,4-dihydropyridazine-4,5-dicarboxylate (CID 15307844) is 4-O-tert-butyl 5-O-methyl 3,6-dimethyl-1,4-dihydropyridazine-4,5-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 5-O-methyl 3,6-dimethyl-1,4-dihydropyridazine-4,5-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 5-O-methyl 3,6-dimethyl-1,4-dihydropyridazine-4,5-dicarboxylate is COC(=O)C1=C(C)NN=C(C)C1C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 5-O-methyl 3,6-dimethyl-1,4-dihydropyridazine-4,5-dicarboxylate?
The InChIKey is KTAHZAOSQLQANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-7-9(11(16)18-6)10(8(2)15-14-7)12(17)19-13(3,4)5/h10,14H,1-6H3.
What are the key properties of 4-O-tert-butyl 5-O-methyl 3,6-dimethyl-1,4-dihydropyridazine-4,5-dicarboxylate?
4-O-tert-butyl 5-O-methyl 3,6-dimethyl-1,4-dihydropyridazine-4,5-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 5-O-methyl 3,6-dimethyl-1,4-dihydropyridazine-4,5-dicarboxylate is sourced from PubChem (CID 15307844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).