[(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate

C31H31FN3O3+ — CID 58556943

About [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate

[(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate (PubChem CID 58556943) has the molecular formula C31H31FN3O3+ and a molecular weight of 512.61 g/mol. Its IUPAC name is [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate.

Molecular Properties

• Compound Name: [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
• PubChem CID: 58556943
• Molecular Formula: C31H31FN3O3+
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
• SMILES: O=C(O[C@H]1C[N+]2(Cc3coc(-c4ccccc4)n3)CCC1CC2)C(Nc1ccccc1)c1cccc(F)c1
• InChI: InChI=1S/C31H31FN3O3/c32-25-11-7-10-24(18-25)29(33-26-12-5-2-6-13-26)31(36)38-28-20-35(16-14-22(28)15-17-35)19-27-21-37-30(34-27)23-8-3-1-4-9-23/h1-13,18,21-22,28-29,33H,14-17,19-20H2/q+1/t22?,28-,29?,35?/m0/s1
• InChIKey: CXHIMYJGBMPDKL-YINJSUDMSA-N
• XLogP: 5.99
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate?

The IUPAC name of [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate (CID 58556943) is [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate.

What is the SMILES notation for [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate?

The canonical SMILES for [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate is O=C(O[C@H]1C[N+]2(Cc3coc(-c4ccccc4)n3)CCC1CC2)C(Nc1ccccc1)c1cccc(F)c1.

What is the InChIKey of [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate?

The InChIKey is CXHIMYJGBMPDKL-YINJSUDMSA-N. The full InChI is InChI=1S/C31H31FN3O3/c32-25-11-7-10-24(18-25)29(33-26-12-5-2-6-13-26)31(36)38-28-20-35(16-14-22(28)15-17-35)19-27-21-37-30(34-27)23-8-3-1-4-9-23/h1-13,18,21-22,28-29,33H,14-17,19-20H2/q+1/t22?,28-,29?,35?/m0/s1.

What are the key properties of [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate?

[(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate has a molecular weight of 512.61 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate is sourced from PubChem (CID 58556943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).