[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate

C31H33N2O5+ — CID 86665825

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 86665825) has the molecular formula C31H33N2O5+ and a molecular weight of 513.61 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

• Compound Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
• PubChem CID: 86665825
• Molecular Formula: C31H33N2O5+
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.24
• IUPAC Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
• SMILES: O=C(NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C31H32N2O5/c34-27(24-12-6-2-7-13-24)20-33-18-16-25(17-19-33)28(21-33)38-30(35)29(26-14-8-3-9-15-26)32-31(36)37-22-23-10-4-1-5-11-23/h1-15,25,28-29H,16-22H2/p+1/t25?,28-,29?,33?/m0/s1
• InChIKey: XAYNIYQJOZXBNF-PCNRPYBXSA-O
• XLogP: 4.69
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	4.69
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-phenyl-2-(phenylmethoxycarbonylamino)acetate?

The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate (CID 86665825) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate.

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

The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate is O=C(NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccccc1)OCc1ccccc1.

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

The InChIKey is XAYNIYQJOZXBNF-PCNRPYBXSA-O. The full InChI is InChI=1S/C31H32N2O5/c34-27(24-12-6-2-7-13-24)20-33-18-16-25(17-19-33)28(21-33)38-30(35)29(26-14-8-3-9-15-26)32-31(36)37-22-23-10-4-1-5-11-23/h1-15,25,28-29H,16-22H2/p+1/t25?,28-,29?,33?/m0/s1.

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

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 513.61 g/mol, XLogP of 4.69, 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-phenyl-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 86665825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).