1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate

C16H26N2O6 — CID 178086792

IUPAC1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate
SMILESCOC(=O)[C@H]1C=CCN(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O6/c1-15(2,3)23-13(20)17-10-8-9-11(12(19)22-7)18(17)14(21)24-16(4,5)6/h8-9,11H,10H2,1-7H3/t11-/m1/s1
InChIKeyIHYNAMAZFXLASM-LLVKDONJSA-N
MW342.39 g/mol
LogP2.49
Rot. Bonds1

About 1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate

1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate (PubChem CID 178086792) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate
PubChem CID178086792
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate
SMILESCOC(=O)[C@H]1C=CCN(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O6/c1-15(2,3)23-13(20)17-10-8-9-11(12(19)22-7)18(17)14(21)24-16(4,5)6/h8-9,11H,10H2,1-7H3/t11-/m1/s1
InChIKeyIHYNAMAZFXLASM-LLVKDONJSA-N
XLogP2.49
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate with MolForge

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Related Compounds

ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 102024686
1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924
1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate
CID 124604557
tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
CID 77161971
methyl 1-acetyl-2,5-dihydropyrrole-2-carboxylate
CID 45086476
ditert-butyl 3-methyldiazetidine-1,2-dicarboxylate
CID 102456456
1-O-tert-butyl 2-O-methyl (2R)-4-hydroxy-2,5-dihydropyrrole-1,2-dicarboxylate
CID 167175956
tert-butyl 2-(pyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylate
CID 10683186
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
1-O-tert-butyl 2-O-methyl 4-cyclopropyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 67387068
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
1-O-tert-butyl 2-O-methyl 4-(trifluoromethyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 68729822

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate?
The IUPAC name of 1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate (CID 178086792) is 1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate?
The canonical SMILES for 1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate is COC(=O)[C@H]1C=CCN(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate?
The InChIKey is IHYNAMAZFXLASM-LLVKDONJSA-N. The full InChI is InChI=1S/C16H26N2O6/c1-15(2,3)23-13(20)17-10-8-9-11(12(19)22-7)18(17)14(21)24-16(4,5)6/h8-9,11H,10H2,1-7H3/t11-/m1/s1.
What are the key properties of 1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate?
1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate has a molecular weight of 342.39 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate is sourced from PubChem (CID 178086792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).