[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate

C29H30FN2O3+ — CID 46841818

About [(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate

[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate (PubChem CID 46841818) has the molecular formula C29H30FN2O3+ and a molecular weight of 473.57 g/mol. Its IUPAC name is [(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate.

Molecular Properties

• Compound Name: [(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate
• PubChem CID: 46841818
• Molecular Formula: C29H30FN2O3+
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.22
• IUPAC Name: [(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@@H](Nc1ccccc1)c1ccccc1)C2)c1ccc(F)cc1
• InChI: InChI=1S/C29H30FN2O3/c30-24-13-11-21(12-14-24)26(33)19-32-17-15-22(16-18-32)27(20-32)35-29(34)28(23-7-3-1-4-8-23)31-25-9-5-2-6-10-25/h1-14,22,27-28,31H,15-20H2/q+1/t22?,27-,28-,32?/m0/s1
• InChIKey: QKSKBVYZJJYRMA-JVCLMXLYSA-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-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate?

The IUPAC name of [(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate (CID 46841818) is [(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate.

What is the SMILES notation for [(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate?

The canonical SMILES for [(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@@H](Nc1ccccc1)c1ccccc1)C2)c1ccc(F)cc1.

What is the InChIKey of [(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate?

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

What are the key properties of [(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate?

[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate 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-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate is sourced from PubChem (CID 46841818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).