[(3R)-1-[2-[(5-ethyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide

C25H32BrF2N3O5S — CID 87437132

About [(3R)-1-[2-[(5-ethyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide

[(3R)-1-[2-[(5-ethyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide (PubChem CID 87437132) has the molecular formula C25H32BrF2N3O5S and a molecular weight of 604.51 g/mol. Its IUPAC name is [(3R)-1-[2-[(5-ethyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide.

Molecular Properties

• Compound Name: [(3R)-1-[2-[(5-ethyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide
• PubChem CID: 87437132
• Molecular Formula: C25H32BrF2N3O5S
• Molecular Weight: 604.51 g/mol
• Exact Mass: 603.12
• IUPAC Name: [(3R)-1-[2-[(5-ethyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide
• SMILES: CCc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccsc2)C2CCC(F)(F)C2)C3)no1.[Br-]
• InChI: InChI=1S/C25H31F2N3O5S.BrH/c1-2-19-11-21(29-35-19)28-22(31)14-30-8-4-16(5-9-30)20(13-30)34-23(32)25(33,18-6-10-36-15-18)17-3-7-24(26,27)12-17;/h6,10-11,15-17,20,33H,2-5,7-9,12-14H2,1H3;1H/t16?,17?,20-,25?,30?;/m0./s1
• InChIKey: FZQFTQLARGZHOU-CCIXOYCPSA-N
• XLogP: 0.72
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.51
LogP ≤ 5	0.72
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-[(5-ethyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide?

The IUPAC name of [(3R)-1-[2-[(5-ethyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide (CID 87437132) is [(3R)-1-[2-[(5-ethyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide.

What is the SMILES notation for [(3R)-1-[2-[(5-ethyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide?

The canonical SMILES for [(3R)-1-[2-[(5-ethyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide is CCc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccsc2)C2CCC(F)(F)C2)C3)no1.[Br-].

What is the InChIKey of [(3R)-1-[2-[(5-ethyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide?

The InChIKey is FZQFTQLARGZHOU-CCIXOYCPSA-N. The full InChI is InChI=1S/C25H31F2N3O5S.BrH/c1-2-19-11-21(29-35-19)28-22(31)14-30-8-4-16(5-9-30)20(13-30)34-23(32)25(33,18-6-10-36-15-18)17-3-7-24(26,27)12-17;/h6,10-11,15-17,20,33H,2-5,7-9,12-14H2,1H3;1H/t16?,17?,20-,25?,30?;/m0./s1.

What are the key properties of [(3R)-1-[2-[(5-ethyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide?

[(3R)-1-[2-[(5-ethyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide has a molecular weight of 604.51 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[(5-ethyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-3-ylacetate bromide is sourced from PubChem (CID 87437132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).