[(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C31H31F6N3O6 — CID 173085818

About [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

[(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 173085818) has the molecular formula C31H31F6N3O6 and a molecular weight of 655.59 g/mol. Its IUPAC name is [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 173085818
• Molecular Formula: C31H31F6N3O6
• Molecular Weight: 655.59 g/mol
• Exact Mass: 655.21
• IUPAC Name: [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O[C@H]1C[N+]2(Cc3ccccn3)CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H30N3O2.2C2HF3O2/c31-27(26(22-9-3-1-4-10-22)29-23-11-5-2-6-12-23)32-25-20-30(17-14-21(25)15-18-30)19-24-13-7-8-16-28-24;2*3-2(4,5)1(6)7/h1-13,16,21,25-26,29H,14-15,17-20H2;2*(H,6,7)/q+1;;/p-1/t21?,25-,26+,30?;;/m0../s1
• InChIKey: XHBVVABIHNBSMP-IRIRSSMZSA-M
• XLogP: 4.52
• TPSA: 128.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.59
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 173085818) is [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O[C@H]1C[N+]2(Cc3ccccn3)CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

The InChIKey is XHBVVABIHNBSMP-IRIRSSMZSA-M. The full InChI is InChI=1S/C27H30N3O2.2C2HF3O2/c31-27(26(22-9-3-1-4-10-22)29-23-11-5-2-6-12-23)32-25-20-30(17-14-21(25)15-18-30)19-24-13-7-8-16-28-24;2*3-2(4,5)1(6)7/h1-13,16,21,25-26,29H,14-15,17-20H2;2*(H,6,7)/q+1;;/p-1/t21?,25-,26+,30?;;/m0../s1.

What are the key properties of [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?

[(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 655.59 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(pyridin-2-ylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173085818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).