[(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-piperidin-1-yl-2-thiophen-2-ylpropanoate

C29H36N3O3S+ — CID 57396866

About [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-piperidin-1-yl-2-thiophen-2-ylpropanoate

[(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-piperidin-1-yl-2-thiophen-2-ylpropanoate (PubChem CID 57396866) has the molecular formula C29H36N3O3S+ and a molecular weight of 506.69 g/mol. Its IUPAC name is [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-piperidin-1-yl-2-thiophen-2-ylpropanoate.

Molecular Properties

• Compound Name: [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-piperidin-1-yl-2-thiophen-2-ylpropanoate
• PubChem CID: 57396866
• Molecular Formula: C29H36N3O3S+
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.25
• IUPAC Name: [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-piperidin-1-yl-2-thiophen-2-ylpropanoate
• SMILES: C[C@@](C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)(c1cccs1)N1CCCCC1
• InChI: InChI=1S/C29H36N3O3S/c1-29(27-11-8-18-36-27,31-14-6-3-7-15-31)28(33)34-26-21-32(16-12-23(26)13-17-32)20-24-19-25(30-35-24)22-9-4-2-5-10-22/h2,4-5,8-11,18-19,23,26H,3,6-7,12-17,20-21H2,1H3/q+1/t23?,26-,29-,32?/m0/s1
• InChIKey: FMOVWGDUYITLGZ-VWTNIKFJSA-N
• XLogP: 5.46
• TPSA: 55.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
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-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-piperidin-1-yl-2-thiophen-2-ylpropanoate?

The IUPAC name of [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-piperidin-1-yl-2-thiophen-2-ylpropanoate (CID 57396866) is [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-piperidin-1-yl-2-thiophen-2-ylpropanoate.

What is the SMILES notation for [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-piperidin-1-yl-2-thiophen-2-ylpropanoate?

The canonical SMILES for [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-piperidin-1-yl-2-thiophen-2-ylpropanoate is C[C@@](C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)(c1cccs1)N1CCCCC1.

What is the InChIKey of [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-piperidin-1-yl-2-thiophen-2-ylpropanoate?

The InChIKey is FMOVWGDUYITLGZ-VWTNIKFJSA-N. The full InChI is InChI=1S/C29H36N3O3S/c1-29(27-11-8-18-36-27,31-14-6-3-7-15-31)28(33)34-26-21-32(16-12-23(26)13-17-32)20-24-19-25(30-35-24)22-9-4-2-5-10-22/h2,4-5,8-11,18-19,23,26H,3,6-7,12-17,20-21H2,1H3/q+1/t23?,26-,29-,32?/m0/s1.

What are the key properties of [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-piperidin-1-yl-2-thiophen-2-ylpropanoate?

[(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-piperidin-1-yl-2-thiophen-2-ylpropanoate has a molecular weight of 506.69 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-piperidin-1-yl-2-thiophen-2-ylpropanoate is sourced from PubChem (CID 57396866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).