3-tert-butyl-6-[(3S,4S)-4-fluoropiperidin-3-yl]oxypyridazine

C13H20FN3O — CID 134595582

IUPAC3-tert-butyl-6-[(3S,4S)-4-fluoropiperidin-3-yl]oxypyridazine
SMILESCC(C)(C)c1ccc(O[C@H]2CNCC[C@@H]2F)nn1
InChIInChI=1S/C13H20FN3O/c1-13(2,3)11-4-5-12(17-16-11)18-10-8-15-7-6-9(10)14/h4-5,9-10,15H,6-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyNYDMHYOYISAMOS-UWVGGRQHSA-N
MW253.32 g/mol
LogP1.85
Rot. Bonds2

About 3-tert-butyl-6-[(3S,4S)-4-fluoropiperidin-3-yl]oxypyridazine

3-tert-butyl-6-[(3S,4S)-4-fluoropiperidin-3-yl]oxypyridazine (PubChem CID 134595582) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-tert-butyl-6-[(3S,4S)-4-fluoropiperidin-3-yl]oxypyridazine.

Molecular Properties

Compound Name3-tert-butyl-6-[(3S,4S)-4-fluoropiperidin-3-yl]oxypyridazine
PubChem CID134595582
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name3-tert-butyl-6-[(3S,4S)-4-fluoropiperidin-3-yl]oxypyridazine
SMILESCC(C)(C)c1ccc(O[C@H]2CNCC[C@@H]2F)nn1
InChIInChI=1S/C13H20FN3O/c1-13(2,3)11-4-5-12(17-16-11)18-10-8-15-7-6-9(10)14/h4-5,9-10,15H,6-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyNYDMHYOYISAMOS-UWVGGRQHSA-N
XLogP1.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[(3S,4S)-4-fluoropiperidin-3-yl]oxypyridazine?
The IUPAC name of 3-tert-butyl-6-[(3S,4S)-4-fluoropiperidin-3-yl]oxypyridazine (CID 134595582) is 3-tert-butyl-6-[(3S,4S)-4-fluoropiperidin-3-yl]oxypyridazine.
What is the SMILES notation for 3-tert-butyl-6-[(3S,4S)-4-fluoropiperidin-3-yl]oxypyridazine?
The canonical SMILES for 3-tert-butyl-6-[(3S,4S)-4-fluoropiperidin-3-yl]oxypyridazine is CC(C)(C)c1ccc(O[C@H]2CNCC[C@@H]2F)nn1.
What is the InChIKey of 3-tert-butyl-6-[(3S,4S)-4-fluoropiperidin-3-yl]oxypyridazine?
The InChIKey is NYDMHYOYISAMOS-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-13(2,3)11-4-5-12(17-16-11)18-10-8-15-7-6-9(10)14/h4-5,9-10,15H,6-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of 3-tert-butyl-6-[(3S,4S)-4-fluoropiperidin-3-yl]oxypyridazine?
3-tert-butyl-6-[(3S,4S)-4-fluoropiperidin-3-yl]oxypyridazine has a molecular weight of 253.32 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[(3S,4S)-4-fluoropiperidin-3-yl]oxypyridazine is sourced from PubChem (CID 134595582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).