[(3R)-1-[2-(pyridine-3-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

C31H32F3N3O6 — CID 68803720

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

[(3R)-1-[2-(pyridine-3-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (PubChem CID 68803720) has the molecular formula C31H32F3N3O6 and a molecular weight of 599.61 g/mol. Its IUPAC name is [(3R)-1-[2-(pyridine-3-carbonylamino)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-(pyridine-3-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
• PubChem CID: 68803720
• Molecular Formula: C31H32F3N3O6
• Molecular Weight: 599.61 g/mol
• Exact Mass: 599.22
• IUPAC Name: [(3R)-1-[2-(pyridine-3-carbonylamino)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)c1cccnc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C29H31N3O4.C2HF3O2/c33-27(23-8-7-15-30-20-23)31-16-19-32-17-13-22(14-18-32)26(21-32)36-28(34)29(35,24-9-3-1-4-10-24)25-11-5-2-6-12-25;3-2(4,5)1(6)7/h1-12,15,20,22,26,35H,13-14,16-19,21H2;(H,6,7)/t22?,26-,32?;/m0./s1
• InChIKey: UHURTTIUOCAPTA-XDVWKIBCSA-N
• XLogP: 2.20
• TPSA: 128.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.61
LogP ≤ 5	2.20
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-(pyridine-3-carbonylamino)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-(pyridine-3-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (CID 68803720) is [(3R)-1-[2-(pyridine-3-carbonylamino)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-(pyridine-3-carbonylamino)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-(pyridine-3-carbonylamino)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)c1cccnc1.O=C([O-])C(F)(F)F.

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

The InChIKey is UHURTTIUOCAPTA-XDVWKIBCSA-N. The full InChI is InChI=1S/C29H31N3O4.C2HF3O2/c33-27(23-8-7-15-30-20-23)31-16-19-32-17-13-22(14-18-32)26(21-32)36-28(34)29(35,24-9-3-1-4-10-24)25-11-5-2-6-12-25;3-2(4,5)1(6)7/h1-12,15,20,22,26,35H,13-14,16-19,21H2;(H,6,7)/t22?,26-,32?;/m0./s1.

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

[(3R)-1-[2-(pyridine-3-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate has a molecular weight of 599.61 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(pyridine-3-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 68803720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).