[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate

C27H33N2O3+ — CID 71616321

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate (PubChem CID 71616321) has the molecular formula C27H33N2O3+ and a molecular weight of 433.57 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate.

Molecular Properties

• Compound Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate
• PubChem CID: 71616321
• Molecular Formula: C27H33N2O3+
• Molecular Weight: 433.57 g/mol
• Exact Mass: 433.25
• IUPAC Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](c1ccccc1)N1CCCC1)C2)c1ccccc1
• InChI: InChI=1S/C27H33N2O3/c30-24(21-9-3-1-4-10-21)19-29-17-13-22(14-18-29)25(20-29)32-27(31)26(28-15-7-8-16-28)23-11-5-2-6-12-23/h1-6,9-12,22,25-26H,7-8,13-20H2/q+1/t22?,25-,26-,29?/m0/s1
• InChIKey: SZEMAVWUEJNEBF-BQXZNZDXSA-N
• XLogP: 3.86
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.57
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate?

The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate (CID 71616321) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate.

What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate?

The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](c1ccccc1)N1CCCC1)C2)c1ccccc1.

What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate?

The InChIKey is SZEMAVWUEJNEBF-BQXZNZDXSA-N. The full InChI is InChI=1S/C27H33N2O3/c30-24(21-9-3-1-4-10-21)19-29-17-13-22(14-18-29)25(20-29)32-27(31)26(28-15-7-8-16-28)23-11-5-2-6-12-23/h1-6,9-12,22,25-26H,7-8,13-20H2/q+1/t22?,25-,26-,29?/m0/s1.

What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate?

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate has a molecular weight of 433.57 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate is sourced from PubChem (CID 71616321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).