[(3R)-1-[2-[(3,5-dimethoxybenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

C34H37F3N2O8 — CID 67497253

About [(3R)-1-[2-[(3,5-dimethoxybenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

[(3R)-1-[2-[(3,5-dimethoxybenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (PubChem CID 67497253) has the molecular formula C34H37F3N2O8 and a molecular weight of 658.67 g/mol. Its IUPAC name is [(3R)-1-[2-[(3,5-dimethoxybenzoyl)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-[(3,5-dimethoxybenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
• PubChem CID: 67497253
• Molecular Formula: C34H37F3N2O8
• Molecular Weight: 658.67 g/mol
• Exact Mass: 658.25
• IUPAC Name: [(3R)-1-[2-[(3,5-dimethoxybenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
• SMILES: COc1cc(OC)cc(C(=O)NCC[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)c1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C32H36N2O6.C2HF3O2/c1-38-27-19-24(20-28(21-27)39-2)30(35)33-15-18-34-16-13-23(14-17-34)29(22-34)40-31(36)32(37,25-9-5-3-6-10-25)26-11-7-4-8-12-26;3-2(4,5)1(6)7/h3-12,19-21,23,29,37H,13-18,22H2,1-2H3;(H,6,7)/t23?,29-,34?;/m0./s1
• InChIKey: QTGVAXZCQNHRDJ-STNBFCITSA-N
• XLogP: 2.82
• TPSA: 134.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.67
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(3,5-dimethoxybenzoyl)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-[(3,5-dimethoxybenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (CID 67497253) is [(3R)-1-[2-[(3,5-dimethoxybenzoyl)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-[(3,5-dimethoxybenzoyl)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-[(3,5-dimethoxybenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is COc1cc(OC)cc(C(=O)NCC[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)c1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(3R)-1-[2-[(3,5-dimethoxybenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

The InChIKey is QTGVAXZCQNHRDJ-STNBFCITSA-N. The full InChI is InChI=1S/C32H36N2O6.C2HF3O2/c1-38-27-19-24(20-28(21-27)39-2)30(35)33-15-18-34-16-13-23(14-17-34)29(22-34)40-31(36)32(37,25-9-5-3-6-10-25)26-11-7-4-8-12-26;3-2(4,5)1(6)7/h3-12,19-21,23,29,37H,13-18,22H2,1-2H3;(H,6,7)/t23?,29-,34?;/m0./s1.

What are the key properties of [(3R)-1-[2-[(3,5-dimethoxybenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

[(3R)-1-[2-[(3,5-dimethoxybenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate has a molecular weight of 658.67 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[(3,5-dimethoxybenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 67497253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).