[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide

C24H26BrN3O5S — CID 11642451

About [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide

[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide (PubChem CID 11642451) has the molecular formula C24H26BrN3O5S and a molecular weight of 548.46 g/mol. Its IUPAC name is [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide.

Molecular Properties

• Compound Name: [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide
• PubChem CID: 11642451
• Molecular Formula: C24H26BrN3O5S
• Molecular Weight: 548.46 g/mol
• Exact Mass: 547.08
• IUPAC Name: [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccsc1)C2)Nc1ccon1.[Br-]
• InChI: InChI=1S/C24H25N3O5S.BrH/c28-22(25-21-8-12-31-26-21)15-27-10-6-17(7-11-27)20(14-27)32-23(29)24(30,19-9-13-33-16-19)18-4-2-1-3-5-18;/h1-5,8-9,12-13,16-17,20,30H,6-7,10-11,14-15H2;1H/t17?,20-,24?,27?;/m0./s1
• InChIKey: VTBLMPHPICFVKP-FIQQBEOASA-N
• XLogP: -0.23
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.46
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide?

The IUPAC name of [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide (CID 11642451) is [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide.

What is the SMILES notation for [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide?

The canonical SMILES for [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccsc1)C2)Nc1ccon1.[Br-].

What is the InChIKey of [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide?

The InChIKey is VTBLMPHPICFVKP-FIQQBEOASA-N. The full InChI is InChI=1S/C24H25N3O5S.BrH/c28-22(25-21-8-12-31-26-21)15-27-10-6-17(7-11-27)20(14-27)32-23(29)24(30,19-9-13-33-16-19)18-4-2-1-3-5-18;/h1-5,8-9,12-13,16-17,20,30H,6-7,10-11,14-15H2;1H/t17?,20-,24?,27?;/m0./s1.

What are the key properties of [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide?

[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide has a molecular weight of 548.46 g/mol, XLogP of -0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide is sourced from PubChem (CID 11642451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).