[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(2-aminophenyl)propanoate;2,2,2-trifluoroacetate

C26H31F3N2O5 — CID 90396688

About [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(2-aminophenyl)propanoate;2,2,2-trifluoroacetate

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(2-aminophenyl)propanoate;2,2,2-trifluoroacetate (PubChem CID 90396688) has the molecular formula C26H31F3N2O5 and a molecular weight of 508.54 g/mol. Its IUPAC name is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(2-aminophenyl)propanoate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(2-aminophenyl)propanoate;2,2,2-trifluoroacetate
• PubChem CID: 90396688
• Molecular Formula: C26H31F3N2O5
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.22
• IUPAC Name: [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(2-aminophenyl)propanoate;2,2,2-trifluoroacetate
• SMILES: Nc1ccccc1CCC(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H31N2O3.C2HF3O2/c25-22-9-5-4-6-19(22)10-11-24(27)29-23-18-26(14-12-20(23)13-15-26)16-17-28-21-7-2-1-3-8-21;3-2(4,5)1(6)7/h1-9,20,23H,10-18,25H2;(H,6,7)/q+1;/p-1/t20?,23-,26?;/m0./s1
• InChIKey: NYWBCYSEMHUJSL-KYXGRURGSA-M
• XLogP: 2.73
• TPSA: 101.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(2-aminophenyl)propanoate;2,2,2-trifluoroacetate?

The IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(2-aminophenyl)propanoate;2,2,2-trifluoroacetate (CID 90396688) is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(2-aminophenyl)propanoate;2,2,2-trifluoroacetate.

What is the SMILES notation for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(2-aminophenyl)propanoate;2,2,2-trifluoroacetate?

The canonical SMILES for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(2-aminophenyl)propanoate;2,2,2-trifluoroacetate is Nc1ccccc1CCC(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2.O=C([O-])C(F)(F)F.

What is the InChIKey of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(2-aminophenyl)propanoate;2,2,2-trifluoroacetate?

The InChIKey is NYWBCYSEMHUJSL-KYXGRURGSA-M. The full InChI is InChI=1S/C24H31N2O3.C2HF3O2/c25-22-9-5-4-6-19(22)10-11-24(27)29-23-18-26(14-12-20(23)13-15-26)16-17-28-21-7-2-1-3-8-21;3-2(4,5)1(6)7/h1-9,20,23H,10-18,25H2;(H,6,7)/q+1;/p-1/t20?,23-,26?;/m0./s1.

What are the key properties of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(2-aminophenyl)propanoate;2,2,2-trifluoroacetate?

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(2-aminophenyl)propanoate;2,2,2-trifluoroacetate has a molecular weight of 508.54 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(2-aminophenyl)propanoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 90396688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).