[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate

C30H33F2N2O3+ — CID 69274738

About [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate (PubChem CID 69274738) has the molecular formula C30H33F2N2O3+ and a molecular weight of 507.60 g/mol. Its IUPAC name is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate.

Molecular Properties

• Compound Name: [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate
• PubChem CID: 69274738
• Molecular Formula: C30H33F2N2O3+
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.25
• IUPAC Name: [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate
• SMILES: Cc1cccc(N(Cc2ccc(F)c(F)c2)C(=O)O[C@H]2C[N+]3(CCOc4ccccc4)CCC2CC3)c1
• InChI: InChI=1S/C30H33F2N2O3/c1-22-6-5-7-25(18-22)33(20-23-10-11-27(31)28(32)19-23)30(35)37-29-21-34(14-12-24(29)13-15-34)16-17-36-26-8-3-2-4-9-26/h2-11,18-19,24,29H,12-17,20-21H2,1H3/q+1/t24?,29-,34?/m0/s1
• InChIKey: KLCPUHWGDQZIQK-JCBDZXOXSA-N
• XLogP: 6.10
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	6.10
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-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate?

The IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate (CID 69274738) is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate.

What is the SMILES notation for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate?

The canonical SMILES for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate is Cc1cccc(N(Cc2ccc(F)c(F)c2)C(=O)O[C@H]2C[N+]3(CCOc4ccccc4)CCC2CC3)c1.

What is the InChIKey of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate?

The InChIKey is KLCPUHWGDQZIQK-JCBDZXOXSA-N. The full InChI is InChI=1S/C30H33F2N2O3/c1-22-6-5-7-25(18-22)33(20-23-10-11-27(31)28(32)19-23)30(35)37-29-21-34(14-12-24(29)13-15-34)16-17-36-26-8-3-2-4-9-26/h2-11,18-19,24,29H,12-17,20-21H2,1H3/q+1/t24?,29-,34?/m0/s1.

What are the key properties of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate?

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate has a molecular weight of 507.60 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate is sourced from PubChem (CID 69274738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).