[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate

C30H31N4O3+ — CID 54766235

About [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate

[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate (PubChem CID 54766235) has the molecular formula C30H31N4O3+ and a molecular weight of 495.60 g/mol. Its IUPAC name is [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate.

Molecular Properties

• Compound Name: [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
• PubChem CID: 54766235
• Molecular Formula: C30H31N4O3+
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.24
• IUPAC Name: [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
• SMILES: O=C(O[C@H]1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H31N4O3/c35-30(28(23-10-4-1-5-11-23)31-25-14-8-3-9-15-25)36-26-20-34(18-16-22(26)17-19-34)21-27-32-29(37-33-27)24-12-6-2-7-13-24/h1-15,22,26,28,31H,16-21H2/q+1/t22?,26-,28+,34?/m0/s1
• InChIKey: SUPVUIXKADTKOW-WUYSMAAJSA-N
• XLogP: 5.24
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate?

The IUPAC name of [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate (CID 54766235) is [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate.

What is the SMILES notation for [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate?

The canonical SMILES for [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate is O=C(O[C@H]1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1.

What is the InChIKey of [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate?

The InChIKey is SUPVUIXKADTKOW-WUYSMAAJSA-N. The full InChI is InChI=1S/C30H31N4O3/c35-30(28(23-10-4-1-5-11-23)31-25-14-8-3-9-15-25)36-26-20-34(18-16-22(26)17-19-34)21-27-32-29(37-33-27)24-12-6-2-7-13-24/h1-15,22,26,28,31H,16-21H2/q+1/t22?,26-,28+,34?/m0/s1.

What are the key properties of [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate?

[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate has a molecular weight of 495.60 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate is sourced from PubChem (CID 54766235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).