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

C24H32BrN3O5S — CID 11519677

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

[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide (PubChem CID 11519677) has the molecular formula C24H32BrN3O5S and a molecular weight of 554.51 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-cyclohexyl-2-hydroxy-2-thiophen-2-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-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide
• PubChem CID: 11519677
• Molecular Formula: C24H32BrN3O5S
• Molecular Weight: 554.51 g/mol
• Exact Mass: 553.12
• IUPAC Name: [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)C1CCCCC1)C2)Nc1ccon1.[Br-]
• InChI: InChI=1S/C24H31N3O5S.BrH/c28-22(25-21-10-13-31-26-21)16-27-11-8-17(9-12-27)19(15-27)32-23(29)24(30,20-7-4-14-33-20)18-5-2-1-3-6-18;/h4,7,10,13-14,17-19,30H,1-3,5-6,8-9,11-12,15-16H2;1H/t17?,19-,24?,27?;/m0./s1
• InChIKey: UYDZCDBOKNTCDY-NSLDKZMESA-N
• XLogP: 0.30
• 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	554.51
LogP ≤ 5	0.30
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-cyclohexyl-2-hydroxy-2-thiophen-2-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-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide (CID 11519677) is [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-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-cyclohexyl-2-hydroxy-2-thiophen-2-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-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)C1CCCCC1)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-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide?

The InChIKey is UYDZCDBOKNTCDY-NSLDKZMESA-N. The full InChI is InChI=1S/C24H31N3O5S.BrH/c28-22(25-21-10-13-31-26-21)16-27-11-8-17(9-12-27)19(15-27)32-23(29)24(30,20-7-4-14-33-20)18-5-2-1-3-6-18;/h4,7,10,13-14,17-19,30H,1-3,5-6,8-9,11-12,15-16H2;1H/t17?,19-,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-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide?

[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide has a molecular weight of 554.51 g/mol, XLogP of 0.30, 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-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide is sourced from PubChem (CID 11519677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).