[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[2-(4-formylphenoxy)ethoxy]phenyl]-3-phenylpropanoate

C31H33NO5 — CID 152903215

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[2-(4-formylphenoxy)ethoxy]phenyl]-3-phenylpropanoate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[2-(4-formylphenoxy)ethoxy]phenyl]-3-phenylpropanoate (PubChem CID 152903215) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[2-(4-formylphenoxy)ethoxy]phenyl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[2-(4-formylphenoxy)ethoxy]phenyl]-3-phenylpropanoate
• PubChem CID: 152903215
• Molecular Formula: C31H33NO5
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.24
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[2-(4-formylphenoxy)ethoxy]phenyl]-3-phenylpropanoate
• SMILES: O=Cc1ccc(OCCOc2cccc([C@@H](CC(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1
• InChI: InChI=1S/C31H33NO5/c33-22-23-9-11-27(12-10-23)35-17-18-36-28-8-4-7-26(19-28)29(24-5-2-1-3-6-24)20-31(34)37-30-21-32-15-13-25(30)14-16-32/h1-12,19,22,25,29-30H,13-18,20-21H2/t29-,30-/m0/s1
• InChIKey: UFSWHHCPHVKENT-KYJUHHDHSA-N
• XLogP: 5.12
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[2-(4-formylphenoxy)ethoxy]phenyl]-3-phenylpropanoate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[2-(4-formylphenoxy)ethoxy]phenyl]-3-phenylpropanoate (CID 152903215) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[2-(4-formylphenoxy)ethoxy]phenyl]-3-phenylpropanoate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[2-(4-formylphenoxy)ethoxy]phenyl]-3-phenylpropanoate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[2-(4-formylphenoxy)ethoxy]phenyl]-3-phenylpropanoate is O=Cc1ccc(OCCOc2cccc([C@@H](CC(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[2-(4-formylphenoxy)ethoxy]phenyl]-3-phenylpropanoate?

The InChIKey is UFSWHHCPHVKENT-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H33NO5/c33-22-23-9-11-27(12-10-23)35-17-18-36-28-8-4-7-26(19-28)29(24-5-2-1-3-6-24)20-31(34)37-30-21-32-15-13-25(30)14-16-32/h1-12,19,22,25,29-30H,13-18,20-21H2/t29-,30-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[2-(4-formylphenoxy)ethoxy]phenyl]-3-phenylpropanoate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[2-(4-formylphenoxy)ethoxy]phenyl]-3-phenylpropanoate has a molecular weight of 499.61 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[2-(4-formylphenoxy)ethoxy]phenyl]-3-phenylpropanoate is sourced from PubChem (CID 152903215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).