[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate

C31H33N2O4+ — CID 59401141

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate (PubChem CID 59401141) has the molecular formula C31H33N2O4+ and a molecular weight of 497.62 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate.

Molecular Properties

• Compound Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate
• PubChem CID: 59401141
• Molecular Formula: C31H33N2O4+
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.24
• IUPAC Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate
• SMILES: CC(=O)c1ccccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccccc1
• InChI: InChI=1S/C31H32N2O4/c1-22(34)26-14-8-9-15-27(26)32-30(25-12-6-3-7-13-25)31(36)37-29-21-33(18-16-24(29)17-19-33)20-28(35)23-10-4-2-5-11-23/h2-15,24,29-30H,16-21H2,1H3/p+1/t24?,29-,30?,33?/m0/s1
• InChIKey: FXHJMDKPFRTUQX-GYQVGWFTSA-O
• XLogP: 5.08
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate?

The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate (CID 59401141) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate.

What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate?

The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate is CC(=O)c1ccccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccccc1.

What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate?

The InChIKey is FXHJMDKPFRTUQX-GYQVGWFTSA-O. The full InChI is InChI=1S/C31H32N2O4/c1-22(34)26-14-8-9-15-27(26)32-30(25-12-6-3-7-13-25)31(36)37-29-21-33(18-16-24(29)17-19-33)20-28(35)23-10-4-2-5-11-23/h2-15,24,29-30H,16-21H2,1H3/p+1/t24?,29-,30?,33?/m0/s1.

What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate?

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate has a molecular weight of 497.62 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-acetylanilino)-2-phenylacetate is sourced from PubChem (CID 59401141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).