[(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-phenylacetate bromide

C27H34BrF2N3O5 — CID 87437276

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-phenylacetate 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-phenylacetate bromide (PubChem CID 87437276) has the molecular formula C27H34BrF2N3O5 and a molecular weight of 598.49 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-phenylacetate 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-phenylacetate bromide
• PubChem CID: 87437276
• Molecular Formula: C27H34BrF2N3O5
• Molecular Weight: 598.49 g/mol
• Exact Mass: 597.16
• 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-phenylacetate bromide
• SMILES: CCc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccccc2)C2CCC(F)(F)C2)C3)no1.[Br-]
• InChI: InChI=1S/C27H33F2N3O5.BrH/c1-2-21-14-23(31-37-21)30-24(33)17-32-12-9-18(10-13-32)22(16-32)36-25(34)27(35,19-6-4-3-5-7-19)20-8-11-26(28,29)15-20;/h3-7,14,18,20,22,35H,2,8-13,15-17H2,1H3;1H/t18?,20?,22-,27?,32?;/m0./s1
• InChIKey: HUELJDBZMDTBFA-NCJZNUGVSA-N
• XLogP: 0.65
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.49
LogP ≤ 5	0.65
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-ethyl-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-ethyl-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 87437276) 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-phenylacetate 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-phenylacetate 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-phenylacetate bromide is CCc1cc(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-ethyl-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 HUELJDBZMDTBFA-NCJZNUGVSA-N. The full InChI is InChI=1S/C27H33F2N3O5.BrH/c1-2-21-14-23(31-37-21)30-24(33)17-32-12-9-18(10-13-32)22(16-32)36-25(34)27(35,19-6-4-3-5-7-19)20-8-11-26(28,29)15-20;/h3-7,14,18,20,22,35H,2,8-13,15-17H2,1H3;1H/t18?,20?,22-,27?,32?;/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-phenylacetate 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-phenylacetate bromide has a molecular weight of 598.49 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-phenylacetate bromide is sourced from PubChem (CID 87437276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).