[(3R)-1-[2-[(6-ethyl-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

C32H34F3N3O6 — CID 87422160

About [(3R)-1-[2-[(6-ethyl-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

[(3R)-1-[2-[(6-ethyl-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (PubChem CID 87422160) has the molecular formula C32H34F3N3O6 and a molecular weight of 613.63 g/mol. Its IUPAC name is [(3R)-1-[2-[(6-ethyl-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R)-1-[2-[(6-ethyl-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
• PubChem CID: 87422160
• Molecular Formula: C32H34F3N3O6
• Molecular Weight: 613.63 g/mol
• Exact Mass: 613.24
• IUPAC Name: [(3R)-1-[2-[(6-ethyl-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
• SMILES: CCc1cccc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)n1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C30H33N3O4.C2HF3O2/c1-2-25-14-9-15-27(31-25)32-28(34)21-33-18-16-22(17-19-33)26(20-33)37-29(35)30(36,23-10-5-3-6-11-23)24-12-7-4-8-13-24;3-2(4,5)1(6)7/h3-15,22,26,36H,2,16-21H2,1H3;(H,6,7)/t22?,26-,33?;/m0./s1
• InChIKey: SGDRNQHFZHEBDG-WWAPZXQFSA-N
• XLogP: 2.97
• TPSA: 128.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	2.97
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-[(6-ethyl-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

The IUPAC name of [(3R)-1-[2-[(6-ethyl-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (CID 87422160) is [(3R)-1-[2-[(6-ethyl-2-pyridinyl)amino]-2-oxoethyl]-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-[(6-ethyl-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

The canonical SMILES for [(3R)-1-[2-[(6-ethyl-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is CCc1cccc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)n1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(3R)-1-[2-[(6-ethyl-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

The InChIKey is SGDRNQHFZHEBDG-WWAPZXQFSA-N. The full InChI is InChI=1S/C30H33N3O4.C2HF3O2/c1-2-25-14-9-15-27(31-25)32-28(34)21-33-18-16-22(17-19-33)26(20-33)37-29(35)30(36,23-10-5-3-6-11-23)24-12-7-4-8-13-24;3-2(4,5)1(6)7/h3-15,22,26,36H,2,16-21H2,1H3;(H,6,7)/t22?,26-,33?;/m0./s1.

What are the key properties of [(3R)-1-[2-[(6-ethyl-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

[(3R)-1-[2-[(6-ethyl-2-pyridinyl)amino]-2-oxoethyl]-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 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[(6-ethyl-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87422160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).