[(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-phenylacetate bromide

C26H32BrF2N3O5 — CID 87437257

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-phenylacetate 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-phenylacetate bromide (PubChem CID 87437257) has the molecular formula C26H32BrF2N3O5 and a molecular weight of 584.46 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-phenylacetate 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-phenylacetate bromide
• PubChem CID: 87437257
• Molecular Formula: C26H32BrF2N3O5
• Molecular Weight: 584.46 g/mol
• Exact Mass: 583.15
• 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-phenylacetate bromide
• SMILES: Cc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccccc2)C2CCC(F)(F)C2)C3)no1.[Br-]
• InChI: InChI=1S/C26H31F2N3O5.BrH/c1-17-13-22(30-36-17)29-23(32)16-31-11-8-18(9-12-31)21(15-31)35-24(33)26(34,19-5-3-2-4-6-19)20-7-10-25(27,28)14-20;/h2-6,13,18,20-21,34H,7-12,14-16H2,1H3;1H/t18?,20?,21-,26?,31?;/m0./s1
• InChIKey: CLESAIBVUSTWRI-HDECYBPTSA-N
• XLogP: 0.40
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.46
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	2
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-[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-phenylacetate 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-phenylacetate bromide (CID 87437257) 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-phenylacetate 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-phenylacetate 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-phenylacetate bromide is Cc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccccc2)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-phenylacetate bromide?

The InChIKey is CLESAIBVUSTWRI-HDECYBPTSA-N. The full InChI is InChI=1S/C26H31F2N3O5.BrH/c1-17-13-22(30-36-17)29-23(32)16-31-11-8-18(9-12-31)21(15-31)35-24(33)26(34,19-5-3-2-4-6-19)20-7-10-25(27,28)14-20;/h2-6,13,18,20-21,34H,7-12,14-16H2,1H3;1H/t18?,20?,21-,26?,31?;/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-phenylacetate 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-phenylacetate bromide has a molecular weight of 584.46 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-phenylacetate bromide is sourced from PubChem (CID 87437257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).