tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate

C17H24ClFN4O2 — CID 154676946

IUPACtert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CCC[C@H]1[C@H](F)[C@H](Nc1ccc(Cl)nn1)C2
InChIInChI=1S/C17H24ClFN4O2/c1-17(2,3)25-16(24)23-10-5-4-6-12(23)15(19)11(9-10)20-14-8-7-13(18)21-22-14/h7-8,10-12,15H,4-6,9H2,1-3H3,(H,20,22)/t10-,11-,12+,15-/m1/s1
InChIKeyOBLKAYQSTVIICB-MCYUEQNJSA-N
MW370.86 g/mol
LogP3.81
Rot. Bonds2

About tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 154676946) has the molecular formula C17H24ClFN4O2 and a molecular weight of 370.86 g/mol. Its IUPAC name is tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID154676946
Molecular FormulaC17H24ClFN4O2
Molecular Weight370.86 g/mol
Exact Mass370.16
IUPAC Nametert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CCC[C@H]1[C@H](F)[C@H](Nc1ccc(Cl)nn1)C2
InChIInChI=1S/C17H24ClFN4O2/c1-17(2,3)25-16(24)23-10-5-4-6-12(23)15(19)11(9-10)20-14-8-7-13(18)21-22-14/h7-8,10-12,15H,4-6,9H2,1-3H3,(H,20,22)/t10-,11-,12+,15-/m1/s1
InChIKeyOBLKAYQSTVIICB-MCYUEQNJSA-N
XLogP3.81
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 154676946) is tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CCC[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-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is OBLKAYQSTVIICB-MCYUEQNJSA-N. The full InChI is InChI=1S/C17H24ClFN4O2/c1-17(2,3)25-16(24)23-10-5-4-6-12(23)15(19)11(9-10)20-14-8-7-13(18)21-22-14/h7-8,10-12,15H,4-6,9H2,1-3H3,(H,20,22)/t10-,11-,12+,15-/m1/s1.
What are the key properties of tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 370.86 g/mol, XLogP of 3.81, 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-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 154676946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).