[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]carbamate

C25H32FN2O2S+ — CID 10099237

About [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]carbamate

[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]carbamate (PubChem CID 10099237) has the molecular formula C25H32FN2O2S+ and a molecular weight of 443.61 g/mol. Its IUPAC name is [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]carbamate
• PubChem CID: 10099237
• Molecular Formula: C25H32FN2O2S+
• Molecular Weight: 443.61 g/mol
• Exact Mass: 443.22
• IUPAC Name: [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]carbamate
• SMILES: C=CC[N+]12CCC(CC1)[C@@H](OC(=O)N(CCc1ccc(F)cc1)Cc1ccc(C)s1)C2
• InChI: InChI=1S/C25H32FN2O2S/c1-3-14-28-15-11-21(12-16-28)24(18-28)30-25(29)27(17-23-9-4-19(2)31-23)13-10-20-5-7-22(26)8-6-20/h3-9,21,24H,1,10-18H2,2H3/q+1/t21?,24-,28?/m0/s1
• InChIKey: AJYKOMIWSXLVKO-CJQCTXEWSA-N
• XLogP: 5.17
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]carbamate?

The IUPAC name of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]carbamate (CID 10099237) is [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]carbamate.

What is the SMILES notation for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]carbamate?

The canonical SMILES for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]carbamate is C=CC[N+]12CCC(CC1)[C@@H](OC(=O)N(CCc1ccc(F)cc1)Cc1ccc(C)s1)C2.

What is the InChIKey of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]carbamate?

The InChIKey is AJYKOMIWSXLVKO-CJQCTXEWSA-N. The full InChI is InChI=1S/C25H32FN2O2S/c1-3-14-28-15-11-21(12-16-28)24(18-28)30-25(29)27(17-23-9-4-19(2)31-23)13-10-20-5-7-22(26)8-6-20/h3-9,21,24H,1,10-18H2,2H3/q+1/t21?,24-,28?/m0/s1.

What are the key properties of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]carbamate?

[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]carbamate has a molecular weight of 443.61 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]carbamate is sourced from PubChem (CID 10099237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).