methyl 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate

C13H14F3N3O3 — CID 169124980

IUPACmethyl 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate
SMILESCOC(=O)c1c(N2CC3(COC3)C2)nnc(C(F)(F)F)c1C
InChIInChI=1S/C13H14F3N3O3/c1-7-8(11(20)21-2)10(18-17-9(7)13(14,15)16)19-3-12(4-19)5-22-6-12/h3-6H2,1-2H3
InChIKeyXWPJJDDHGTUPAZ-UHFFFAOYSA-N
MW317.27 g/mol
LogP1.43
Rot. Bonds2

About methyl 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate

methyl 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate (PubChem CID 169124980) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is methyl 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate
PubChem CID169124980
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Namemethyl 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate
SMILESCOC(=O)c1c(N2CC3(COC3)C2)nnc(C(F)(F)F)c1C
InChIInChI=1S/C13H14F3N3O3/c1-7-8(11(20)21-2)10(18-17-9(7)13(14,15)16)19-3-12(4-19)5-22-6-12/h3-6H2,1-2H3
InChIKeyXWPJJDDHGTUPAZ-UHFFFAOYSA-N
XLogP1.43
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate?
The IUPAC name of methyl 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate (CID 169124980) is methyl 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate?
The canonical SMILES for methyl 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate is COC(=O)c1c(N2CC3(COC3)C2)nnc(C(F)(F)F)c1C.
What is the InChIKey of methyl 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate?
The InChIKey is XWPJJDDHGTUPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-7-8(11(20)21-2)10(18-17-9(7)13(14,15)16)19-3-12(4-19)5-22-6-12/h3-6H2,1-2H3.
What are the key properties of methyl 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate?
methyl 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate has a molecular weight of 317.27 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-(trifluoromethyl)pyridazine-4-carboxylate is sourced from PubChem (CID 169124980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).