sodium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;(1R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;2-cyclopropyl-2-phenyloxirane;hydride

C54H76N3NaO6 — CID 158562588

About sodium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;(1R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;2-cyclopropyl-2-phenyloxirane;hydride

sodium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;(1R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;2-cyclopropyl-2-phenyloxirane;hydride (PubChem CID 158562588) has the molecular formula C54H76N3NaO6 and a molecular weight of 886.21 g/mol. Its IUPAC name is sodium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;(1R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;2-cyclopropyl-2-phenyloxirane;hydride.

Molecular Properties

• Compound Name: sodium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;(1R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;2-cyclopropyl-2-phenyloxirane;hydride
• PubChem CID: 158562588
• Molecular Formula: C54H76N3NaO6
• Molecular Weight: 886.21 g/mol
• Exact Mass: 885.56
• IUPAC Name: sodium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;(1R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;2-cyclopropyl-2-phenyloxirane;hydride
• SMILES: O[C@@](CO[C@H]1CN2CCC1CC2)(c1ccccc1)C1CC1.O[C@H]1CN2CCC1CC2.O[C@](CO[C@H]1CN2CCC1CC2)(c1ccccc1)C1CC1.[H-].[Na+].c1ccc(C2(C3CC3)CO2)cc1
• InChI: InChI=1S/2C18H25NO2.C11H12O.C7H13NO.Na.H/c2*20-18(16-6-7-16,15-4-2-1-3-5-15)13-21-17-12-19-10-8-14(17)9-11-19;1-2-4-9(5-3-1)11(8-12-11)10-6-7-10;9-7-5-8-3-1-6(7)2-4-8;;/h2*1-5,14,16-17,20H,6-13H2;1-5,10H,6-8H2;6-7,9H,1-5H2;;/q;;;;+1;-1/t17-,18+;17-,18-;;7-;;/m00.0../s1
• InChIKey: XQTZYWNJNLBHFE-ZQYADOKJSA-N
• XLogP: 4.30
• TPSA: 101.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	886.21
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;(1R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;2-cyclopropyl-2-phenyloxirane;hydride?

The IUPAC name of sodium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;(1R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;2-cyclopropyl-2-phenyloxirane;hydride (CID 158562588) is sodium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;(1R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;2-cyclopropyl-2-phenyloxirane;hydride.

What is the SMILES notation for sodium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;(1R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;2-cyclopropyl-2-phenyloxirane;hydride?

The canonical SMILES for sodium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;(1R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;2-cyclopropyl-2-phenyloxirane;hydride is O[C@@](CO[C@H]1CN2CCC1CC2)(c1ccccc1)C1CC1.O[C@H]1CN2CCC1CC2.O[C@](CO[C@H]1CN2CCC1CC2)(c1ccccc1)C1CC1.[H-].[Na+].c1ccc(C2(C3CC3)CO2)cc1.

What is the InChIKey of sodium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;(1R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;2-cyclopropyl-2-phenyloxirane;hydride?

The InChIKey is XQTZYWNJNLBHFE-ZQYADOKJSA-N. The full InChI is InChI=1S/2C18H25NO2.C11H12O.C7H13NO.Na.H/c2*20-18(16-6-7-16,15-4-2-1-3-5-15)13-21-17-12-19-10-8-14(17)9-11-19;1-2-4-9(5-3-1)11(8-12-11)10-6-7-10;9-7-5-8-3-1-6(7)2-4-8;;/h2*1-5,14,16-17,20H,6-13H2;1-5,10H,6-8H2;6-7,9H,1-5H2;;/q;;;;+1;-1/t17-,18+;17-,18-;;7-;;/m00.0../s1.

What are the key properties of sodium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;(1R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;2-cyclopropyl-2-phenyloxirane;hydride?

sodium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;(1R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;2-cyclopropyl-2-phenyloxirane;hydride has a molecular weight of 886.21 g/mol, XLogP of 4.30, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(3R)-1-azabicyclo[2.2.2]octan-3-ol;(1S)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;(1R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol;2-cyclopropyl-2-phenyloxirane;hydride is sourced from PubChem (CID 158562588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).