tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H22ClFN4O2 — CID 154676755

IUPACtert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](F)[C@H](Nc1ccc(Cl)nn1)C2
InChIInChI=1S/C16H22ClFN4O2/c1-16(2,3)24-15(23)22-9-4-5-11(22)14(18)10(8-9)19-13-7-6-12(17)20-21-13/h6-7,9-11,14H,4-5,8H2,1-3H3,(H,19,21)/t9-,10-,11+,14-/m1/s1
InChIKeyLBLKYIBKRZBILT-NJBDSQKTSA-N
MW356.83 g/mol
LogP3.42
Rot. Bonds2

About tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154676755) has the molecular formula C16H22ClFN4O2 and a molecular weight of 356.83 g/mol. Its IUPAC name is tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154676755
Molecular FormulaC16H22ClFN4O2
Molecular Weight356.83 g/mol
Exact Mass356.14
IUPAC Nametert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](F)[C@H](Nc1ccc(Cl)nn1)C2
InChIInChI=1S/C16H22ClFN4O2/c1-16(2,3)24-15(23)22-9-4-5-11(22)14(18)10(8-9)19-13-7-6-12(17)20-21-13/h6-7,9-11,14H,4-5,8H2,1-3H3,(H,19,21)/t9-,10-,11+,14-/m1/s1
InChIKeyLBLKYIBKRZBILT-NJBDSQKTSA-N
XLogP3.42
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

CID 124116724
CID 124116724
CID 124116725
CID 124116725
CID 124116731
CID 124116731
CID 124116735
CID 124116735
CID 141758411
CID 141758411
CID 154676746
CID 154676746
CID 154676779
CID 154676779
CID 154676811
CID 154676811
CID 154676815
CID 154676815
CID 154676854
CID 154676854
CID 154676892
CID 154676892
CID 154676931
CID 154676931

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154676755) is tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](F)[C@H](Nc1ccc(Cl)nn1)C2.
What is the InChIKey of tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LBLKYIBKRZBILT-NJBDSQKTSA-N. The full InChI is InChI=1S/C16H22ClFN4O2/c1-16(2,3)24-15(23)22-9-4-5-11(22)14(18)10(8-9)19-13-7-6-12(17)20-21-13/h6-7,9-11,14H,4-5,8H2,1-3H3,(H,19,21)/t9-,10-,11+,14-/m1/s1.
What are the key properties of tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 356.83 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154676755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).