[(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluoro-4-methoxyphenyl)methyl]-N-thiophen-3-ylcarbamate

C29H32FN2O3S+ — CID 67544620

About [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluoro-4-methoxyphenyl)methyl]-N-thiophen-3-ylcarbamate

[(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluoro-4-methoxyphenyl)methyl]-N-thiophen-3-ylcarbamate (PubChem CID 67544620) has the molecular formula C29H32FN2O3S+ and a molecular weight of 507.65 g/mol. Its IUPAC name is [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluoro-4-methoxyphenyl)methyl]-N-thiophen-3-ylcarbamate.

Molecular Properties

• Compound Name: [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluoro-4-methoxyphenyl)methyl]-N-thiophen-3-ylcarbamate
• PubChem CID: 67544620
• Molecular Formula: C29H32FN2O3S+
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.21
• IUPAC Name: [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluoro-4-methoxyphenyl)methyl]-N-thiophen-3-ylcarbamate
• SMILES: COc1ccc(CN(C(=O)O[C@H]2C[N+]3(CC=Cc4ccccc4)CCC2CC3)c2ccsc2)cc1F
• InChI: InChI=1S/C29H32FN2O3S/c1-34-27-10-9-23(18-26(27)30)19-31(25-13-17-36-21-25)29(33)35-28-20-32(15-11-24(28)12-16-32)14-5-8-22-6-3-2-4-7-22/h2-10,13,17-18,21,24,28H,11-12,14-16,19-20H2,1H3/q+1/t24?,28-,32?/m0/s1
• InChIKey: CFDIOUINQYINBF-JUEZVXFGSA-N
• XLogP: 6.36
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	6.36
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-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluoro-4-methoxyphenyl)methyl]-N-thiophen-3-ylcarbamate?

The IUPAC name of [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluoro-4-methoxyphenyl)methyl]-N-thiophen-3-ylcarbamate (CID 67544620) is [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluoro-4-methoxyphenyl)methyl]-N-thiophen-3-ylcarbamate.

What is the SMILES notation for [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluoro-4-methoxyphenyl)methyl]-N-thiophen-3-ylcarbamate?

The canonical SMILES for [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluoro-4-methoxyphenyl)methyl]-N-thiophen-3-ylcarbamate is COc1ccc(CN(C(=O)O[C@H]2C[N+]3(CC=Cc4ccccc4)CCC2CC3)c2ccsc2)cc1F.

What is the InChIKey of [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluoro-4-methoxyphenyl)methyl]-N-thiophen-3-ylcarbamate?

The InChIKey is CFDIOUINQYINBF-JUEZVXFGSA-N. The full InChI is InChI=1S/C29H32FN2O3S/c1-34-27-10-9-23(18-26(27)30)19-31(25-13-17-36-21-25)29(33)35-28-20-32(15-11-24(28)12-16-32)14-5-8-22-6-3-2-4-7-22/h2-10,13,17-18,21,24,28H,11-12,14-16,19-20H2,1H3/q+1/t24?,28-,32?/m0/s1.

What are the key properties of [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluoro-4-methoxyphenyl)methyl]-N-thiophen-3-ylcarbamate?

[(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluoro-4-methoxyphenyl)methyl]-N-thiophen-3-ylcarbamate has a molecular weight of 507.65 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(3-phenylprop-2-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluoro-4-methoxyphenyl)methyl]-N-thiophen-3-ylcarbamate is sourced from PubChem (CID 67544620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).