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

C24H30BrF2N3O5S — CID 87436992

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

[(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide (PubChem CID 87436992) has the molecular formula C24H30BrF2N3O5S and a molecular weight of 590.49 g/mol. Its IUPAC name is [(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide.

Molecular Properties

• Compound Name: [(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide
• PubChem CID: 87436992
• Molecular Formula: C24H30BrF2N3O5S
• Molecular Weight: 590.49 g/mol
• Exact Mass: 589.11
• IUPAC Name: [(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide
• SMILES: Cc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2cccs2)C2CCC(F)(F)C2)C3)no1.[Br-]
• InChI: InChI=1S/C24H29F2N3O5S.BrH/c1-15-11-20(28-34-15)27-21(30)14-29-8-5-16(6-9-29)18(13-29)33-22(31)24(32,19-3-2-10-35-19)17-4-7-23(25,26)12-17;/h2-3,10-11,16-18,32H,4-9,12-14H2,1H3;1H/t16?,17?,18-,24?,29?;/m0./s1
• InChIKey: XDCCGKXPNNJBBF-XWPZEOMZSA-N
• XLogP: 0.46
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.49
LogP ≤ 5	0.46
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-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide?

The IUPAC name of [(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide (CID 87436992) is [(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide.

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

The canonical SMILES for [(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide is Cc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2cccs2)C2CCC(F)(F)C2)C3)no1.[Br-].

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

The InChIKey is XDCCGKXPNNJBBF-XWPZEOMZSA-N. The full InChI is InChI=1S/C24H29F2N3O5S.BrH/c1-15-11-20(28-34-15)27-21(30)14-29-8-5-16(6-9-29)18(13-29)33-22(31)24(32,19-3-2-10-35-19)17-4-7-23(25,26)12-17;/h2-3,10-11,16-18,32H,4-9,12-14H2,1H3;1H/t16?,17?,18-,24?,29?;/m0./s1.

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

[(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide has a molecular weight of 590.49 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide is sourced from PubChem (CID 87436992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).