ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate

C15H26N2O4 — CID 102024686

IUPACditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate
SMILESC[C@H]1C=CCN(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O4/c1-11-9-8-10-16(12(18)20-14(2,3)4)17(11)13(19)21-15(5,6)7/h8-9,11H,10H2,1-7H3/t11-/m0/s1
InChIKeyXVTOPUDRXVEXPM-NSHDSACASA-N
MW298.38 g/mol
LogP3.33
Rot. Bonds

About ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate

ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate (PubChem CID 102024686) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate
PubChem CID102024686
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Nameditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate
SMILESC[C@H]1C=CCN(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O4/c1-11-9-8-10-16(12(18)20-14(2,3)4)17(11)13(19)21-15(5,6)7/h8-9,11H,10H2,1-7H3/t11-/m0/s1
InChIKeyXVTOPUDRXVEXPM-NSHDSACASA-N
XLogP3.33
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate
CID 178086792
ditert-butyl 3-methyldiazetidine-1,2-dicarboxylate
CID 102456456
tert-butyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162761492
tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
CID 77161971
tert-butyl 2,5-dimethyl-2,5-dihydropyrrole-1-carboxylate
CID 133054170
ditert-butyl (3S,6R)-3,6-dimethyldiazinane-1,2-dicarboxylate
CID 101100448
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate
CID 100958735
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163900205
tert-butyl (5S,7S)-6-azatricyclo[5.3.0.01,5]deca-3,8-diene-6-carboxylate
CID 86338166
1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate
CID 124604557
tert-butyl 6-aminosulfanyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 151672294

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate (CID 102024686) is ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate is C[C@H]1C=CCN(C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate?
The InChIKey is XVTOPUDRXVEXPM-NSHDSACASA-N. The full InChI is InChI=1S/C15H26N2O4/c1-11-9-8-10-16(12(18)20-14(2,3)4)17(11)13(19)21-15(5,6)7/h8-9,11H,10H2,1-7H3/t11-/m0/s1.
What are the key properties of ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate?
ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate has a molecular weight of 298.38 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate is sourced from PubChem (CID 102024686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).