[(3R)-1-[2-(2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

C31H43N2O3+ — CID 57395952

About [(3R)-1-[2-(2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

[(3R)-1-[2-(2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 57395952) has the molecular formula C31H43N2O3+ and a molecular weight of 491.70 g/mol. Its IUPAC name is [(3R)-1-[2-(2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

Molecular Properties

• Compound Name: [(3R)-1-[2-(2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
• PubChem CID: 57395952
• Molecular Formula: C31H43N2O3+
• Molecular Weight: 491.70 g/mol
• Exact Mass: 491.33
• IUPAC Name: [(3R)-1-[2-(2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
• SMILES: C[C@@](C(=O)O[C@H]1C[N+]2(CCC3=CC4CCOC4C=C3)CCC1CC2)(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C31H43N2O3/c1-31(27-8-4-2-5-9-27,32-16-6-3-7-17-32)30(34)36-29-23-33(19-13-25(29)14-20-33)18-12-24-10-11-28-26(22-24)15-21-35-28/h2,4-5,8-11,22,25-26,28-29H,3,6-7,12-21,23H2,1H3/q+1/t25?,26?,28?,29-,31-,33?/m0/s1
• InChIKey: AIMRQTXCPBQWFD-FYQWWBFWSA-N
• XLogP: 4.83
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.70
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?

The IUPAC name of [(3R)-1-[2-(2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 57395952) is [(3R)-1-[2-(2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

What is the SMILES notation for [(3R)-1-[2-(2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?

The canonical SMILES for [(3R)-1-[2-(2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is C[C@@](C(=O)O[C@H]1C[N+]2(CCC3=CC4CCOC4C=C3)CCC1CC2)(c1ccccc1)N1CCCCC1.

What is the InChIKey of [(3R)-1-[2-(2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?

The InChIKey is AIMRQTXCPBQWFD-FYQWWBFWSA-N. The full InChI is InChI=1S/C31H43N2O3/c1-31(27-8-4-2-5-9-27,32-16-6-3-7-17-32)30(34)36-29-23-33(19-13-25(29)14-20-33)18-12-24-10-11-28-26(22-24)15-21-35-28/h2,4-5,8-11,22,25-26,28-29H,3,6-7,12-21,23H2,1H3/q+1/t25?,26?,28?,29-,31-,33?/m0/s1.

What are the key properties of [(3R)-1-[2-(2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?

[(3R)-1-[2-(2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 491.70 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 57395952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).