[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate

C29H30FN2O3+ — CID 59401209

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

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate (PubChem CID 59401209) has the molecular formula C29H30FN2O3+ and a molecular weight of 473.57 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate.

Molecular Properties

• Compound Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
• PubChem CID: 59401209
• Molecular Formula: C29H30FN2O3+
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.22
• IUPAC Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1cccc(F)c1)C2)c1ccccc1
• InChI: InChI=1S/C29H30FN2O3/c30-24-11-7-10-23(18-24)28(31-25-12-5-2-6-13-25)29(34)35-27-20-32(16-14-22(27)15-17-32)19-26(33)21-8-3-1-4-9-21/h1-13,18,22,27-28,31H,14-17,19-20H2/q+1/t22?,27-,28?,32?/m0/s1
• InChIKey: AQEWGMBHRHKHBZ-RVPUKUGYSA-N
• XLogP: 5.01
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
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] 2-anilino-2-(3-fluorophenyl)acetate?

The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate (CID 59401209) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate.

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

The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1cccc(F)c1)C2)c1ccccc1.

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

The InChIKey is AQEWGMBHRHKHBZ-RVPUKUGYSA-N. The full InChI is InChI=1S/C29H30FN2O3/c30-24-11-7-10-23(18-24)28(31-25-12-5-2-6-13-25)29(34)35-27-20-32(16-14-22(27)15-17-32)19-26(33)21-8-3-1-4-9-21/h1-13,18,22,27-28,31H,14-17,19-20H2/q+1/t22?,27-,28?,32?/m0/s1.

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

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate has a molecular weight of 473.57 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 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] 2-anilino-2-(3-fluorophenyl)acetate is sourced from PubChem (CID 59401209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).