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

C30H33N2O3+ — CID 87573511

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

[(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate (PubChem CID 87573511) has the molecular formula C30H33N2O3+ and a molecular weight of 469.61 g/mol. Its IUPAC name is [(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate.

Molecular Properties

• Compound Name: [(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
• PubChem CID: 87573511
• Molecular Formula: C30H33N2O3+
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.25
• IUPAC Name: [(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
• SMILES: Cc1ccc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(Nc2ccccc2)c2ccccc2)C3)cc1
• InChI: InChI=1S/C30H33N2O3/c1-22-12-14-23(15-13-22)27(33)20-32-18-16-24(17-19-32)28(21-32)35-30(34)29(25-8-4-2-5-9-25)31-26-10-6-3-7-11-26/h2-15,24,28-29,31H,16-21H2,1H3/q+1/t24?,28-,29?,32?/m0/s1
• InChIKey: YQNFPARFJRXBPB-NFUAJFPJSA-N
• XLogP: 5.18
• 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	469.61
LogP ≤ 5	5.18
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-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?

The IUPAC name of [(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate (CID 87573511) is [(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate.

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

The canonical SMILES for [(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate is Cc1ccc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(Nc2ccccc2)c2ccccc2)C3)cc1.

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

The InChIKey is YQNFPARFJRXBPB-NFUAJFPJSA-N. The full InChI is InChI=1S/C30H33N2O3/c1-22-12-14-23(15-13-22)27(33)20-32-18-16-24(17-19-32)28(21-32)35-30(34)29(25-8-4-2-5-9-25)31-26-10-6-3-7-11-26/h2-15,24,28-29,31H,16-21H2,1H3/q+1/t24?,28-,29?,32?/m0/s1.

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

[(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate has a molecular weight of 469.61 g/mol, XLogP of 5.18, 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-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate is sourced from PubChem (CID 87573511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).