[(3R)-1-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

C36H36F3N3O6 — CID 67497292

About [(3R)-1-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

[(3R)-1-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (PubChem CID 67497292) has the molecular formula C36H36F3N3O6 and a molecular weight of 663.69 g/mol. Its IUPAC name is [(3R)-1-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R)-1-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
• PubChem CID: 67497292
• Molecular Formula: C36H36F3N3O6
• Molecular Weight: 663.69 g/mol
• Exact Mass: 663.26
• IUPAC Name: [(3R)-1-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
• SMILES: O=C(NCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1ccc(-n2cccc2)cc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C34H35N3O4.C2HF3O2/c38-32(27-13-15-30(16-14-27)36-20-7-8-21-36)35-19-24-37-22-17-26(18-23-37)31(25-37)41-33(39)34(40,28-9-3-1-4-10-28)29-11-5-2-6-12-29;3-2(4,5)1(6)7/h1-16,20-21,26,31,40H,17-19,22-25H2;(H,6,7)/t26?,31-,37?;/m0./s1
• InChIKey: CDGLWWAREMULBU-NSWSQUBZSA-N
• XLogP: 3.59
• TPSA: 120.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.69
LogP ≤ 5	3.59
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-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

The IUPAC name of [(3R)-1-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (CID 67497292) is [(3R)-1-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate.

What is the SMILES notation for [(3R)-1-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

The canonical SMILES for [(3R)-1-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is O=C(NCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1ccc(-n2cccc2)cc1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(3R)-1-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

The InChIKey is CDGLWWAREMULBU-NSWSQUBZSA-N. The full InChI is InChI=1S/C34H35N3O4.C2HF3O2/c38-32(27-13-15-30(16-14-27)36-20-7-8-21-36)35-19-24-37-22-17-26(18-23-37)31(25-37)41-33(39)34(40,28-9-3-1-4-10-28)29-11-5-2-6-12-29;3-2(4,5)1(6)7/h1-16,20-21,26,31,40H,17-19,22-25H2;(H,6,7)/t26?,31-,37?;/m0./s1.

What are the key properties of [(3R)-1-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

[(3R)-1-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate has a molecular weight of 663.69 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 67497292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).