[(3R)-1-(cyclopropylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate

C25H28F3N2O2+ — CID 69275791

About [(3R)-1-(cyclopropylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate

[(3R)-1-(cyclopropylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate (PubChem CID 69275791) has the molecular formula C25H28F3N2O2+ and a molecular weight of 445.51 g/mol. Its IUPAC name is [(3R)-1-(cyclopropylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate.

Molecular Properties

• Compound Name: [(3R)-1-(cyclopropylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate
• PubChem CID: 69275791
• Molecular Formula: C25H28F3N2O2+
• Molecular Weight: 445.51 g/mol
• Exact Mass: 445.21
• IUPAC Name: [(3R)-1-(cyclopropylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate
• SMILES: O=C(O[C@H]1C[N+]2(CC3CC3)CCC1CC2)N(Cc1ccc(F)c(F)c1)c1cccc(F)c1
• InChI: InChI=1S/C25H28F3N2O2/c26-20-2-1-3-21(13-20)29(14-18-6-7-22(27)23(28)12-18)25(31)32-24-16-30(15-17-4-5-17)10-8-19(24)9-11-30/h1-3,6-7,12-13,17,19,24H,4-5,8-11,14-16H2/q+1/t19?,24-,30?/m0/s1
• InChIKey: GCVWTKMNCRFJNO-HPOBGVFQSA-N
• XLogP: 5.27
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.51
LogP ≤ 5	5.27
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-(cyclopropylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate?

The IUPAC name of [(3R)-1-(cyclopropylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate (CID 69275791) is [(3R)-1-(cyclopropylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate.

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

The canonical SMILES for [(3R)-1-(cyclopropylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate is O=C(O[C@H]1C[N+]2(CC3CC3)CCC1CC2)N(Cc1ccc(F)c(F)c1)c1cccc(F)c1.

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

The InChIKey is GCVWTKMNCRFJNO-HPOBGVFQSA-N. The full InChI is InChI=1S/C25H28F3N2O2/c26-20-2-1-3-21(13-20)29(14-18-6-7-22(27)23(28)12-18)25(31)32-24-16-30(15-17-4-5-17)10-8-19(24)9-11-30/h1-3,6-7,12-13,17,19,24H,4-5,8-11,14-16H2/q+1/t19?,24-,30?/m0/s1.

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

[(3R)-1-(cyclopropylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate has a molecular weight of 445.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(cyclopropylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 69275791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).