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

C30H31F3N4O6 — CID 67496734

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

[(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (PubChem CID 67496734) has the molecular formula C30H31F3N4O6 and a molecular weight of 600.59 g/mol. Its IUPAC name is [(3R)-1-[2-(pyrazine-2-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-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
• PubChem CID: 67496734
• Molecular Formula: C30H31F3N4O6
• Molecular Weight: 600.59 g/mol
• Exact Mass: 600.22
• IUPAC Name: [(3R)-1-[2-(pyrazine-2-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)c1cnccn1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C28H30N4O4.C2HF3O2/c33-26(24-19-29-13-14-30-24)31-15-18-32-16-11-21(12-17-32)25(20-32)36-27(34)28(35,22-7-3-1-4-8-22)23-9-5-2-6-10-23;3-2(4,5)1(6)7/h1-10,13-14,19,21,25,35H,11-12,15-18,20H2;(H,6,7)/t21?,25-,32?;/m0./s1
• InChIKey: LBTCPHIIAQOGQI-QGQACGQESA-N
• XLogP: 1.59
• TPSA: 141.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.59
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(pyrazine-2-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-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (CID 67496734) is [(3R)-1-[2-(pyrazine-2-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-(pyrazine-2-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-(pyrazine-2-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)c1cnccn1.O=C([O-])C(F)(F)F.

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

The InChIKey is LBTCPHIIAQOGQI-QGQACGQESA-N. The full InChI is InChI=1S/C28H30N4O4.C2HF3O2/c33-26(24-19-29-13-14-30-24)31-15-18-32-16-11-21(12-17-32)25(20-32)36-27(34)28(35,22-7-3-1-4-8-22)23-9-5-2-6-10-23;3-2(4,5)1(6)7/h1-10,13-14,19,21,25,35H,11-12,15-18,20H2;(H,6,7)/t21?,25-,32?;/m0./s1.

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

[(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate has a molecular weight of 600.59 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(pyrazine-2-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 67496734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).