[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate

C29H35NO7 — CID 141491721

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate (PubChem CID 141491721) has the molecular formula C29H35NO7 and a molecular weight of 509.60 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate
• PubChem CID: 141491721
• Molecular Formula: C29H35NO7
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.24
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate
• SMILES: COc1ccc(C(O)(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(OCCCCC3OC=CO3)c2)cc1
• InChI: InChI=1S/C29H35NO7/c1-33-24-10-8-22(9-11-24)29(32,28(31)37-26-20-30-14-12-21(26)13-15-30)23-5-4-6-25(19-23)34-16-3-2-7-27-35-17-18-36-27/h4-6,8-11,17-19,21,26-27,32H,2-3,7,12-16,20H2,1H3/t26-,29?/m0/s1
• InChIKey: CEURYXZDXLTZKU-QUWDGAPNSA-N
• XLogP: 3.96
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate (CID 141491721) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate is COc1ccc(C(O)(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(OCCCCC3OC=CO3)c2)cc1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate?

The InChIKey is CEURYXZDXLTZKU-QUWDGAPNSA-N. The full InChI is InChI=1S/C29H35NO7/c1-33-24-10-8-22(9-11-24)29(32,28(31)37-26-20-30-14-12-21(26)13-15-30)23-5-4-6-25(19-23)34-16-3-2-7-27-35-17-18-36-27/h4-6,8-11,17-19,21,26-27,32H,2-3,7,12-16,20H2,1H3/t26-,29?/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate has a molecular weight of 509.60 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 141491721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).