[(3R)-1-[2-(4-ethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate

C31H35F2N2O3+ — CID 69278078

About [(3R)-1-[2-(4-ethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate

[(3R)-1-[2-(4-ethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 69278078) has the molecular formula C31H35F2N2O3+ and a molecular weight of 521.63 g/mol. Its IUPAC name is [(3R)-1-[2-(4-ethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-[2-(4-ethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
• PubChem CID: 69278078
• Molecular Formula: C31H35F2N2O3+
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.26
• IUPAC Name: [(3R)-1-[2-(4-ethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
• SMILES: CCOc1ccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)N(Cc2ccc(F)cc2)c2ccccc2F)C3)cc1
• InChI: InChI=1S/C31H35F2N2O3/c1-2-37-27-13-9-23(10-14-27)15-18-35-19-16-25(17-20-35)30(22-35)38-31(36)34(29-6-4-3-5-28(29)33)21-24-7-11-26(32)12-8-24/h3-14,25,30H,2,15-22H2,1H3/q+1/t25?,30-,35?/m0/s1
• InChIKey: CQCYZKYYCDGRKV-GSOHVUHYSA-N
• XLogP: 6.36
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(4-ethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?

The IUPAC name of [(3R)-1-[2-(4-ethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate (CID 69278078) is [(3R)-1-[2-(4-ethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate.

What is the SMILES notation for [(3R)-1-[2-(4-ethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?

The canonical SMILES for [(3R)-1-[2-(4-ethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate is CCOc1ccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)N(Cc2ccc(F)cc2)c2ccccc2F)C3)cc1.

What is the InChIKey of [(3R)-1-[2-(4-ethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?

The InChIKey is CQCYZKYYCDGRKV-GSOHVUHYSA-N. The full InChI is InChI=1S/C31H35F2N2O3/c1-2-37-27-13-9-23(10-14-27)15-18-35-19-16-25(17-20-35)30(22-35)38-31(36)34(29-6-4-3-5-28(29)33)21-24-7-11-26(32)12-8-24/h3-14,25,30H,2,15-22H2,1H3/q+1/t25?,30-,35?/m0/s1.

What are the key properties of [(3R)-1-[2-(4-ethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?

[(3R)-1-[2-(4-ethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 521.63 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(4-ethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 69278078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).