[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate bromide

C28H34BrClN2O5 — CID 86665838

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate bromide

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate bromide (PubChem CID 86665838) has the molecular formula C28H34BrClN2O5 and a molecular weight of 593.95 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate bromide.

Molecular Properties

• Compound Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate bromide
• PubChem CID: 86665838
• Molecular Formula: C28H34BrClN2O5
• Molecular Weight: 593.95 g/mol
• Exact Mass: 592.13
• IUPAC Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate bromide
• SMILES: CC(C)(C)OC(=O)NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccc(Cl)cc1.[Br-]
• InChI: InChI=1S/C28H33ClN2O5.BrH/c1-28(2,3)36-27(34)30-25(21-9-11-22(29)12-10-21)26(33)35-24-18-31(15-13-20(24)14-16-31)17-23(32)19-7-5-4-6-8-19;/h4-12,20,24-25H,13-18H2,1-3H3;1H/t20?,24-,25?,31?;/m0./s1
• InChIKey: HZFIKZUTICRKBL-CUEPUAFLSA-N
• XLogP: 1.94
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.95
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate bromide?

The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate bromide (CID 86665838) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate bromide.

What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate bromide?

The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate bromide is CC(C)(C)OC(=O)NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccc(Cl)cc1.[Br-].

What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate bromide?

The InChIKey is HZFIKZUTICRKBL-CUEPUAFLSA-N. The full InChI is InChI=1S/C28H33ClN2O5.BrH/c1-28(2,3)36-27(34)30-25(21-9-11-22(29)12-10-21)26(33)35-24-18-31(15-13-20(24)14-16-31)17-23(32)19-7-5-4-6-8-19;/h4-12,20,24-25H,13-18H2,1-3H3;1H/t20?,24-,25?,31?;/m0./s1.

What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate bromide?

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate bromide has a molecular weight of 593.95 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate bromide is sourced from PubChem (CID 86665838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).