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

C32H34F3N3O6 — CID 67497641

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

[(3R)-1-[2-[(2-pyridin-3-ylacetyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (PubChem CID 67497641) has the molecular formula C32H34F3N3O6 and a molecular weight of 613.63 g/mol. Its IUPAC name is [(3R)-1-[2-[(2-pyridin-3-ylacetyl)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-[(2-pyridin-3-ylacetyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
• PubChem CID: 67497641
• Molecular Formula: C32H34F3N3O6
• Molecular Weight: 613.63 g/mol
• Exact Mass: 613.24
• IUPAC Name: [(3R)-1-[2-[(2-pyridin-3-ylacetyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
• SMILES: O=C(Cc1cccnc1)NCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C30H33N3O4.C2HF3O2/c34-28(20-23-8-7-15-31-21-23)32-16-19-33-17-13-24(14-18-33)27(22-33)37-29(35)30(36,25-9-3-1-4-10-25)26-11-5-2-6-12-26;3-2(4,5)1(6)7/h1-12,15,21,24,27,36H,13-14,16-20,22H2;(H,6,7)/t24?,27-,33?;/m0./s1
• InChIKey: UTDHDOCVJRGKEX-UPDBXMIASA-N
• XLogP: 2.13
• TPSA: 128.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	2.13
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-[(2-pyridin-3-ylacetyl)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-[(2-pyridin-3-ylacetyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (CID 67497641) is [(3R)-1-[2-[(2-pyridin-3-ylacetyl)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-[(2-pyridin-3-ylacetyl)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-[(2-pyridin-3-ylacetyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is O=C(Cc1cccnc1)NCC[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-[2-[(2-pyridin-3-ylacetyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

The InChIKey is UTDHDOCVJRGKEX-UPDBXMIASA-N. The full InChI is InChI=1S/C30H33N3O4.C2HF3O2/c34-28(20-23-8-7-15-31-21-23)32-16-19-33-17-13-24(14-18-33)27(22-33)37-29(35)30(36,25-9-3-1-4-10-25)26-11-5-2-6-12-26;3-2(4,5)1(6)7/h1-12,15,21,24,27,36H,13-14,16-20,22H2;(H,6,7)/t24?,27-,33?;/m0./s1.

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

[(3R)-1-[2-[(2-pyridin-3-ylacetyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate has a molecular weight of 613.63 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[(2-pyridin-3-ylacetyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 67497641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).