[(3R)-1-[2-(2-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate bromide

C29H37BrN2O6 — CID 86665818

About [(3R)-1-[2-(2-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate bromide

[(3R)-1-[2-(2-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate bromide (PubChem CID 86665818) has the molecular formula C29H37BrN2O6 and a molecular weight of 589.53 g/mol. Its IUPAC name is [(3R)-1-[2-(2-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate bromide.

Molecular Properties

• Compound Name: [(3R)-1-[2-(2-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate bromide
• PubChem CID: 86665818
• Molecular Formula: C29H37BrN2O6
• Molecular Weight: 589.53 g/mol
• Exact Mass: 588.18
• IUPAC Name: [(3R)-1-[2-(2-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate bromide
• SMILES: COc1ccccc1C(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C2.[Br-]
• InChI: InChI=1S/C29H36N2O6.BrH/c1-29(2,3)37-28(34)30-26(21-10-6-5-7-11-21)27(33)36-25-19-31(16-14-20(25)15-17-31)18-23(32)22-12-8-9-13-24(22)35-4;/h5-13,20,25-26H,14-19H2,1-4H3;1H/t20?,25-,26?,31?;/m0./s1
• InChIKey: VIKQMEGFNYFWSY-BDIDPLFLSA-N
• XLogP: 1.30
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.53
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	1
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-(2-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate bromide?

The IUPAC name of [(3R)-1-[2-(2-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate bromide (CID 86665818) is [(3R)-1-[2-(2-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate bromide.

What is the SMILES notation for [(3R)-1-[2-(2-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate bromide?

The canonical SMILES for [(3R)-1-[2-(2-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate bromide is COc1ccccc1C(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C2.[Br-].

What is the InChIKey of [(3R)-1-[2-(2-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate bromide?

The InChIKey is VIKQMEGFNYFWSY-BDIDPLFLSA-N. The full InChI is InChI=1S/C29H36N2O6.BrH/c1-29(2,3)37-28(34)30-26(21-10-6-5-7-11-21)27(33)36-25-19-31(16-14-20(25)15-17-31)18-23(32)22-12-8-9-13-24(22)35-4;/h5-13,20,25-26H,14-19H2,1-4H3;1H/t20?,25-,26?,31?;/m0./s1.

What are the key properties of [(3R)-1-[2-(2-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate bromide?

[(3R)-1-[2-(2-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate bromide has a molecular weight of 589.53 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(2-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate bromide is sourced from PubChem (CID 86665818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).