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

C17H24ClFN4O2 — CID 154676746

IUPACtert-butyl (1R,2S,3S,5S)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(c1ccc(Cl)nn1)[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClFN4O2/c1-17(2,3)25-16(24)23-10-5-6-11(23)15(19)12(9-10)22(4)14-8-7-13(18)20-21-14/h7-8,10-12,15H,5-6,9H2,1-4H3/t10-,11+,12-,15+/m0/s1
InChIKeyJNQYWBSNFBUCBK-OZTPJHRESA-N
MW370.86 g/mol
LogP3.44
Rot. Bonds2

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

tert-butyl (1R,2S,3S,5S)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154676746) has the molecular formula C17H24ClFN4O2 and a molecular weight of 370.86 g/mol. Its IUPAC name is tert-butyl (1R,2S,3S,5S)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,3S,5S)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154676746
Molecular FormulaC17H24ClFN4O2
Molecular Weight370.86 g/mol
Exact Mass370.16
IUPAC Nametert-butyl (1R,2S,3S,5S)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(c1ccc(Cl)nn1)[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H24ClFN4O2/c1-17(2,3)25-16(24)23-10-5-6-11(23)15(19)12(9-10)22(4)14-8-7-13(18)20-21-14/h7-8,10-12,15H,5-6,9H2,1-4H3/t10-,11+,12-,15+/m0/s1
InChIKeyJNQYWBSNFBUCBK-OZTPJHRESA-N
XLogP3.44
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,3S,5S)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,2S,3S,5S)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154676746) is tert-butyl (1R,2S,3S,5S)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,3S,5S)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,3S,5S)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is CN(c1ccc(Cl)nn1)[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,2S,3S,5S)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JNQYWBSNFBUCBK-OZTPJHRESA-N. The full InChI is InChI=1S/C17H24ClFN4O2/c1-17(2,3)25-16(24)23-10-5-6-11(23)15(19)12(9-10)22(4)14-8-7-13(18)20-21-14/h7-8,10-12,15H,5-6,9H2,1-4H3/t10-,11+,12-,15+/m0/s1.
What are the key properties of tert-butyl (1R,2S,3S,5S)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,2S,3S,5S)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 370.86 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,3S,5S)-3-[(6-chloropyridazin-3-yl)-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154676746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).