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

C32H32ClF3N2O6 — CID 67497607

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

[(3R)-1-[2-[(4-chlorobenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (PubChem CID 67497607) has the molecular formula C32H32ClF3N2O6 and a molecular weight of 633.06 g/mol. Its IUPAC name is [(3R)-1-[2-[(4-chlorobenzoyl)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-chlorobenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
• PubChem CID: 67497607
• Molecular Formula: C32H32ClF3N2O6
• Molecular Weight: 633.06 g/mol
• Exact Mass: 632.19
• IUPAC Name: [(3R)-1-[2-[(4-chlorobenzoyl)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(Cl)cc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C30H31ClN2O4.C2HF3O2/c31-26-13-11-23(12-14-26)28(34)32-17-20-33-18-15-22(16-19-33)27(21-33)37-29(35)30(36,24-7-3-1-4-8-24)25-9-5-2-6-10-25;3-2(4,5)1(6)7/h1-14,22,27,36H,15-21H2;(H,6,7)/t22?,27-,33?;/m0./s1
• InChIKey: USBAAYSKDMPVCT-PUQCJQIMSA-N
• XLogP: 3.46
• TPSA: 115.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.06
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
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-[(4-chlorobenzoyl)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-chlorobenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (CID 67497607) is [(3R)-1-[2-[(4-chlorobenzoyl)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-chlorobenzoyl)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-chlorobenzoyl)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(Cl)cc1.O=C([O-])C(F)(F)F.

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

The InChIKey is USBAAYSKDMPVCT-PUQCJQIMSA-N. The full InChI is InChI=1S/C30H31ClN2O4.C2HF3O2/c31-26-13-11-23(12-14-26)28(34)32-17-20-33-18-15-22(16-19-33)27(21-33)37-29(35)30(36,24-7-3-1-4-8-24)25-9-5-2-6-10-25;3-2(4,5)1(6)7/h1-14,22,27,36H,15-21H2;(H,6,7)/t22?,27-,33?;/m0./s1.

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

[(3R)-1-[2-[(4-chlorobenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate has a molecular weight of 633.06 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[(4-chlorobenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 67497607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).