tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H23ClF2N4O2 — CID 154676934

IUPACtert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(c1ccc(Cl)nn1)[C@@H]1C[C@H]2CC(F)(F)[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H23ClF2N4O2/c1-16(2,3)26-15(25)24-11-7-10(8-12(24)17(19,20)9-11)23(4)14-6-5-13(18)21-22-14/h5-6,10-12H,7-9H2,1-4H3/t10-,11+,12-/m1/s1
InChIKeyPMOHHONAROVZJX-GRYCIOLGSA-N
MW388.85 g/mol
LogP3.74
Rot. Bonds2

About tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154676934) has the molecular formula C17H23ClF2N4O2 and a molecular weight of 388.85 g/mol. Its IUPAC name is tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154676934
Molecular FormulaC17H23ClF2N4O2
Molecular Weight388.85 g/mol
Exact Mass388.15
IUPAC Nametert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(c1ccc(Cl)nn1)[C@@H]1C[C@H]2CC(F)(F)[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H23ClF2N4O2/c1-16(2,3)26-15(25)24-11-7-10(8-12(24)17(19,20)9-11)23(4)14-6-5-13(18)21-22-14/h5-6,10-12H,7-9H2,1-4H3/t10-,11+,12-/m1/s1
InChIKeyPMOHHONAROVZJX-GRYCIOLGSA-N
XLogP3.74
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154676934) is tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is CN(c1ccc(Cl)nn1)[C@@H]1C[C@H]2CC(F)(F)[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PMOHHONAROVZJX-GRYCIOLGSA-N. The full InChI is InChI=1S/C17H23ClF2N4O2/c1-16(2,3)26-15(25)24-11-7-10(8-12(24)17(19,20)9-11)23(4)14-6-5-13(18)21-22-14/h5-6,10-12H,7-9H2,1-4H3/t10-,11+,12-/m1/s1.
What are the key properties of tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 388.85 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R,5R)-3-[(6-chloropyridazin-3-yl)-methylamino]-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154676934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).