methyl 3,3-dimethyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoate

C13H21N3O4 — CID 102554602

IUPACmethyl 3,3-dimethyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)C1=NN(C)C(=O)CC1)C(C)(C)C
InChIInChI=1S/C13H21N3O4/c1-13(2,3)10(12(19)20-5)14-11(18)8-6-7-9(17)16(4)15-8/h10H,6-7H2,1-5H3,(H,14,18)
InChIKeyYNMLETSUPVCTKJ-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.30
Rot. Bonds3

About methyl 3,3-dimethyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoate

methyl 3,3-dimethyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoate (PubChem CID 102554602) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl 3,3-dimethyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoate
PubChem CID102554602
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Namemethyl 3,3-dimethyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)C1=NN(C)C(=O)CC1)C(C)(C)C
InChIInChI=1S/C13H21N3O4/c1-13(2,3)10(12(19)20-5)14-11(18)8-6-7-9(17)16(4)15-8/h10H,6-7H2,1-5H3,(H,14,18)
InChIKeyYNMLETSUPVCTKJ-UHFFFAOYSA-N
XLogP0.30
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoate?
The IUPAC name of methyl 3,3-dimethyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoate (CID 102554602) is methyl 3,3-dimethyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 3,3-dimethyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoate?
The canonical SMILES for methyl 3,3-dimethyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoate is COC(=O)C(NC(=O)C1=NN(C)C(=O)CC1)C(C)(C)C.
What is the InChIKey of methyl 3,3-dimethyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoate?
The InChIKey is YNMLETSUPVCTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-13(2,3)10(12(19)20-5)14-11(18)8-6-7-9(17)16(4)15-8/h10H,6-7H2,1-5H3,(H,14,18).
What are the key properties of methyl 3,3-dimethyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoate?
methyl 3,3-dimethyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoate has a molecular weight of 283.33 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoate is sourced from PubChem (CID 102554602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).