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

C26H40BrN3O5 — CID 11620976

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

[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclohexyl-2-hydroxyacetate bromide (PubChem CID 11620976) has the molecular formula C26H40BrN3O5 and a molecular weight of 554.53 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-dicyclohexyl-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-dicyclohexyl-2-hydroxyacetate bromide
• PubChem CID: 11620976
• Molecular Formula: C26H40BrN3O5
• Molecular Weight: 554.53 g/mol
• Exact Mass: 553.22
• IUPAC Name: [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclohexyl-2-hydroxyacetate bromide
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(C1CCCCC1)C1CCCCC1)C2)Nc1ccon1.[Br-]
• InChI: InChI=1S/C26H39N3O5.BrH/c30-24(27-23-13-16-33-28-23)18-29-14-11-19(12-15-29)22(17-29)34-25(31)26(32,20-7-3-1-4-8-20)21-9-5-2-6-10-21;/h13,16,19-22,32H,1-12,14-15,17-18H2;1H/t19?,22-,29?;/m0./s1
• InChIKey: GVDOIZPWWPZJNY-GXVQUIFISA-N
• XLogP: 0.66
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	0.66
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-dicyclohexyl-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-dicyclohexyl-2-hydroxyacetate bromide (CID 11620976) is [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclohexyl-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-dicyclohexyl-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-dicyclohexyl-2-hydroxyacetate bromide is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(C1CCCCC1)C1CCCCC1)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-dicyclohexyl-2-hydroxyacetate bromide?

The InChIKey is GVDOIZPWWPZJNY-GXVQUIFISA-N. The full InChI is InChI=1S/C26H39N3O5.BrH/c30-24(27-23-13-16-33-28-23)18-29-14-11-19(12-15-29)22(17-29)34-25(31)26(32,20-7-3-1-4-8-20)21-9-5-2-6-10-21;/h13,16,19-22,32H,1-12,14-15,17-18H2;1H/t19?,22-,29?;/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-dicyclohexyl-2-hydroxyacetate bromide?

[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclohexyl-2-hydroxyacetate bromide has a molecular weight of 554.53 g/mol, XLogP of 0.66, 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-dicyclohexyl-2-hydroxyacetate bromide is sourced from PubChem (CID 11620976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).