tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H32ClFN4O4 — CID 154676930

About tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154676930) has the molecular formula C25H32ClFN4O4 and a molecular weight of 507.01 g/mol. Its IUPAC name is tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 154676930
• Molecular Formula: C25H32ClFN4O4
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.21
• IUPAC Name: tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(Cl)ccc1-c1ccc(N(C)[C@@H]2C[C@H]3CC[C@@H]([C@@H]2F)N3C(=O)OC(C)(C)C)nn1
• InChI: InChI=1S/C25H32ClFN4O4/c1-25(2,3)35-24(32)31-16-7-10-19(31)23(27)20(13-16)30(4)22-11-9-18(28-29-22)17-8-6-15(26)12-21(17)34-14-33-5/h6,8-9,11-12,16,19-20,23H,7,10,13-14H2,1-5H3/t16-,19+,20-,23+/m1/s1
• InChIKey: RGSXFXAIASVDKX-WOSKWAQLSA-N
• XLogP: 5.09
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154676930) is tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(Cl)ccc1-c1ccc(N(C)[C@@H]2C[C@H]3CC[C@@H]([C@@H]2F)N3C(=O)OC(C)(C)C)nn1.

What is the InChIKey of tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is RGSXFXAIASVDKX-WOSKWAQLSA-N. The full InChI is InChI=1S/C25H32ClFN4O4/c1-25(2,3)35-24(32)31-16-7-10-19(31)23(27)20(13-16)30(4)22-11-9-18(28-29-22)17-8-6-15(26)12-21(17)34-14-33-5/h6,8-9,11-12,16,19-20,23H,7,10,13-14H2,1-5H3/t16-,19+,20-,23+/m1/s1.

What are the key properties of tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 507.01 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154676930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).