tert-butyl (4R,5R)-1-benzyl-4,5-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxylate

C18H24N2O3 — CID 11726832

IUPACtert-butyl (4R,5R)-1-benzyl-4,5-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESC[C@H]1C(=O)N(Cc2ccccc2)N=C(C(=O)OC(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H24N2O3/c1-12-13(2)16(21)20(11-14-9-7-6-8-10-14)19-15(12)17(22)23-18(3,4)5/h6-10,12-13H,11H2,1-5H3/t12-,13-/m1/s1
InChIKeyXECDPLOKRRRCOI-CHWSQXEVSA-N
MW316.40 g/mol
LogP3.00
Rot. Bonds3

About tert-butyl (4R,5R)-1-benzyl-4,5-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxylate

tert-butyl (4R,5R)-1-benzyl-4,5-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 11726832) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl (4R,5R)-1-benzyl-4,5-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-1-benzyl-4,5-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID11726832
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nametert-butyl (4R,5R)-1-benzyl-4,5-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESC[C@H]1C(=O)N(Cc2ccccc2)N=C(C(=O)OC(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H24N2O3/c1-12-13(2)16(21)20(11-14-9-7-6-8-10-14)19-15(12)17(22)23-18(3,4)5/h6-10,12-13H,11H2,1-5H3/t12-,13-/m1/s1
InChIKeyXECDPLOKRRRCOI-CHWSQXEVSA-N
XLogP3.00
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-1-benzyl-4,5-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-1-benzyl-4,5-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 11726832) is tert-butyl (4R,5R)-1-benzyl-4,5-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-1-benzyl-4,5-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-1-benzyl-4,5-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxylate is C[C@H]1C(=O)N(Cc2ccccc2)N=C(C(=O)OC(C)(C)C)[C@@H]1C.
What is the InChIKey of tert-butyl (4R,5R)-1-benzyl-4,5-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is XECDPLOKRRRCOI-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-12-13(2)16(21)20(11-14-9-7-6-8-10-14)19-15(12)17(22)23-18(3,4)5/h6-10,12-13H,11H2,1-5H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (4R,5R)-1-benzyl-4,5-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
tert-butyl (4R,5R)-1-benzyl-4,5-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-1-benzyl-4,5-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 11726832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).