[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate

C29H36F3NO6 — CID 10209475

About [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate

[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate (PubChem CID 10209475) has the molecular formula C29H36F3NO6 and a molecular weight of 551.60 g/mol. Its IUPAC name is [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate
• PubChem CID: 10209475
• Molecular Formula: C29H36F3NO6
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.25
• IUPAC Name: [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate
• SMILES: O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)[C@@](O)(c1ccco1)C1CCCCC1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H36NO4.C2HF3O2/c29-26(27(30,25-12-7-19-31-25)23-10-5-2-6-11-23)32-24-20-28(17-14-22(24)15-18-28)16-13-21-8-3-1-4-9-21;3-2(4,5)1(6)7/h1,3-4,7-9,12,19,22-24,30H,2,5-6,10-11,13-18,20H2;(H,6,7)/q+1;/p-1/t22?,24-,27-,28?;/m0./s1
• InChIKey: BEWPXDKUVSNRHG-FNWJFSHTSA-M
• XLogP: 3.74
• TPSA: 99.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate?

The IUPAC name of [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate (CID 10209475) is [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate.

What is the SMILES notation for [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate?

The canonical SMILES for [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate is O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)[C@@](O)(c1ccco1)C1CCCCC1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate?

The InChIKey is BEWPXDKUVSNRHG-FNWJFSHTSA-M. The full InChI is InChI=1S/C27H36NO4.C2HF3O2/c29-26(27(30,25-12-7-19-31-25)23-10-5-2-6-11-23)32-24-20-28(17-14-22(24)15-18-28)16-13-21-8-3-1-4-9-21;3-2(4,5)1(6)7/h1,3-4,7-9,12,19,22-24,30H,2,5-6,10-11,13-18,20H2;(H,6,7)/q+1;/p-1/t22?,24-,27-,28?;/m0./s1.

What are the key properties of [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate?

[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate has a molecular weight of 551.60 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 10209475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).