[(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate

C25H34N3O6+ — CID 87437358

About [(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate

[(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate (PubChem CID 87437358) has the molecular formula C25H34N3O6+ and a molecular weight of 472.56 g/mol. Its IUPAC name is [(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate.

Molecular Properties

• Compound Name: [(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate
• PubChem CID: 87437358
• Molecular Formula: C25H34N3O6+
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.24
• IUPAC Name: [(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate
• SMILES: Cc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccoc2)C2CCCCC2)C3)no1
• InChI: InChI=1S/C25H33N3O6/c1-17-13-22(27-34-17)26-23(29)15-28-10-7-18(8-11-28)21(14-28)33-24(30)25(31,20-9-12-32-16-20)19-5-3-2-4-6-19/h9,12-13,16,18-19,21,31H,2-8,10-11,14-15H2,1H3/p+1/t18?,21-,25?,28?/m0/s1
• InChIKey: KGONGSNRZDDSFU-CHPMHQDOSA-O
• XLogP: 3.13
• TPSA: 114.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate?

The IUPAC name of [(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate (CID 87437358) is [(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate.

What is the SMILES notation for [(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate?

The canonical SMILES for [(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate is Cc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(O)(c2ccoc2)C2CCCCC2)C3)no1.

What is the InChIKey of [(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate?

The InChIKey is KGONGSNRZDDSFU-CHPMHQDOSA-O. The full InChI is InChI=1S/C25H33N3O6/c1-17-13-22(27-34-17)26-23(29)15-28-10-7-18(8-11-28)21(14-28)33-24(30)25(31,20-9-12-32-16-20)19-5-3-2-4-6-19/h9,12-13,16,18-19,21,31H,2-8,10-11,14-15H2,1H3/p+1/t18?,21-,25?,28?/m0/s1.

What are the key properties of [(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate?

[(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate has a molecular weight of 472.56 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate is sourced from PubChem (CID 87437358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).