[(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

C33H36F3N3O6 — CID 67497251

About [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

[(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (PubChem CID 67497251) has the molecular formula C33H36F3N3O6 and a molecular weight of 627.66 g/mol. Its IUPAC name is [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
• PubChem CID: 67497251
• Molecular Formula: C33H36F3N3O6
• Molecular Weight: 627.66 g/mol
• Exact Mass: 627.26
• IUPAC Name: [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
• SMILES: O=C(Cc1ccccn1)NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C31H35N3O4.C2HF3O2/c35-29(22-27-14-7-8-17-32-27)33-18-9-19-34-20-15-24(16-21-34)28(23-34)38-30(36)31(37,25-10-3-1-4-11-25)26-12-5-2-6-13-26;3-2(4,5)1(6)7/h1-8,10-14,17,24,28,37H,9,15-16,18-23H2;(H,6,7)/t24?,28-,34?;/m0./s1
• InChIKey: JVSJQLQKJFYFIF-FKRVERSVSA-N
• XLogP: 2.52
• TPSA: 128.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

The IUPAC name of [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (CID 67497251) is [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-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-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

The canonical SMILES for [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is O=C(Cc1ccccn1)NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.O=C([O-])C(F)(F)F.

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

The InChIKey is JVSJQLQKJFYFIF-FKRVERSVSA-N. The full InChI is InChI=1S/C31H35N3O4.C2HF3O2/c35-29(22-27-14-7-8-17-32-27)33-18-9-19-34-20-15-24(16-21-34)28(23-34)38-30(36)31(37,25-10-3-1-4-11-25)26-12-5-2-6-13-26;3-2(4,5)1(6)7/h1-8,10-14,17,24,28,37H,9,15-16,18-23H2;(H,6,7)/t24?,28-,34?;/m0./s1.

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

[(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate has a molecular weight of 627.66 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[3-[(2-pyridin-2-ylacetyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 67497251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).