[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(2-chlorophenyl)-2-hydroxyacetate bromide

C26H26BrCl2N3O5 — CID 11534561

About [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(2-chlorophenyl)-2-hydroxyacetate bromide

[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(2-chlorophenyl)-2-hydroxyacetate bromide (PubChem CID 11534561) has the molecular formula C26H26BrCl2N3O5 and a molecular weight of 611.32 g/mol. Its IUPAC name is [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(2-chlorophenyl)-2-hydroxyacetate bromide.

Molecular Properties

• Compound Name: [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(2-chlorophenyl)-2-hydroxyacetate bromide
• PubChem CID: 11534561
• Molecular Formula: C26H26BrCl2N3O5
• Molecular Weight: 611.32 g/mol
• Exact Mass: 609.04
• IUPAC Name: [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(2-chlorophenyl)-2-hydroxyacetate bromide
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1Cl)c1ccccc1Cl)C2)Nc1ccon1.[Br-]
• InChI: InChI=1S/C26H25Cl2N3O5.BrH/c27-20-7-3-1-5-18(20)26(34,19-6-2-4-8-21(19)28)25(33)36-22-15-31(12-9-17(22)10-13-31)16-24(32)29-23-11-14-35-30-23;/h1-8,11,14,17,22,34H,9-10,12-13,15-16H2;1H/t17?,22-,31?;/m0./s1
• InChIKey: LYEUZKSCFWFFMP-OFIQDHIESA-N
• XLogP: 1.01
• 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	611.32
LogP ≤ 5	1.01
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-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(2-chlorophenyl)-2-hydroxyacetate bromide?

The IUPAC name of [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(2-chlorophenyl)-2-hydroxyacetate bromide (CID 11534561) is [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(2-chlorophenyl)-2-hydroxyacetate bromide.

What is the SMILES notation for [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(2-chlorophenyl)-2-hydroxyacetate bromide?

The canonical SMILES for [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(2-chlorophenyl)-2-hydroxyacetate bromide is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1Cl)c1ccccc1Cl)C2)Nc1ccon1.[Br-].

What is the InChIKey of [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(2-chlorophenyl)-2-hydroxyacetate bromide?

The InChIKey is LYEUZKSCFWFFMP-OFIQDHIESA-N. The full InChI is InChI=1S/C26H25Cl2N3O5.BrH/c27-20-7-3-1-5-18(20)26(34,19-6-2-4-8-21(19)28)25(33)36-22-15-31(12-9-17(22)10-13-31)16-24(32)29-23-11-14-35-30-23;/h1-8,11,14,17,22,34H,9-10,12-13,15-16H2;1H/t17?,22-,31?;/m0./s1.

What are the key properties of [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(2-chlorophenyl)-2-hydroxyacetate bromide?

[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(2-chlorophenyl)-2-hydroxyacetate bromide has a molecular weight of 611.32 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(2-chlorophenyl)-2-hydroxyacetate bromide is sourced from PubChem (CID 11534561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).