[(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate

C30H34FN2O2+ — CID 172757488

About [(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate

[(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate (PubChem CID 172757488) has the molecular formula C30H34FN2O2+ and a molecular weight of 473.61 g/mol. Its IUPAC name is [(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate.

Molecular Properties

• Compound Name: [(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate
• PubChem CID: 172757488
• Molecular Formula: C30H34FN2O2+
• Molecular Weight: 473.61 g/mol
• Exact Mass: 473.26
• IUPAC Name: [(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate
• SMILES: Cc1cccc(N(Cc2ccc(F)cc2)C(=O)O[C@H]2C[N+]3(C(C)c4ccccc4)CCC2CC3)c1
• InChI: InChI=1S/C30H34FN2O2/c1-22-7-6-10-28(19-22)32(20-24-11-13-27(31)14-12-24)30(34)35-29-21-33(17-15-26(29)16-18-33)23(2)25-8-4-3-5-9-25/h3-14,19,23,26,29H,15-18,20-21H2,1-2H3/q+1/t23?,26?,29-,33?/m0/s1
• InChIKey: RLTSBJMJNSQRTG-OJXUELNUSA-N
• XLogP: 6.65
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.61
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate?

The IUPAC name of [(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate (CID 172757488) is [(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate.

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

The canonical SMILES for [(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate is Cc1cccc(N(Cc2ccc(F)cc2)C(=O)O[C@H]2C[N+]3(C(C)c4ccccc4)CCC2CC3)c1.

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

The InChIKey is RLTSBJMJNSQRTG-OJXUELNUSA-N. The full InChI is InChI=1S/C30H34FN2O2/c1-22-7-6-10-28(19-22)32(20-24-11-13-27(31)14-12-24)30(34)35-29-21-33(17-15-26(29)16-18-33)23(2)25-8-4-3-5-9-25/h3-14,19,23,26,29H,15-18,20-21H2,1-2H3/q+1/t23?,26?,29-,33?/m0/s1.

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

[(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate has a molecular weight of 473.61 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate is sourced from PubChem (CID 172757488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).