[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate;2,2,2-trifluoroacetate

C23H26F4N2O4S — CID 69275058

About [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate;2,2,2-trifluoroacetate

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate;2,2,2-trifluoroacetate (PubChem CID 69275058) has the molecular formula C23H26F4N2O4S and a molecular weight of 502.53 g/mol. Its IUPAC name is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate;2,2,2-trifluoroacetate
• PubChem CID: 69275058
• Molecular Formula: C23H26F4N2O4S
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.15
• IUPAC Name: [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate;2,2,2-trifluoroacetate
• SMILES: C[N+]1(C)[C@@H]2CC[C@H]1CC(COC(=O)Nc1ccc(F)cc1-c1ccsc1)C2.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C21H25FN2O2S.C2HF3O2/c1-24(2)17-4-5-18(24)10-14(9-17)12-26-21(25)23-20-6-3-16(22)11-19(20)15-7-8-27-13-15;3-2(4,5)1(6)7/h3,6-8,11,13-14,17-18H,4-5,9-10,12H2,1-2H3;(H,6,7)/t14?,17-,18+
• InChIKey: LCHLTPBOBYOVAF-UYCATSKRSA-N
• XLogP: 4.42
• TPSA: 78.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate;2,2,2-trifluoroacetate?

The IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate;2,2,2-trifluoroacetate (CID 69275058) is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate;2,2,2-trifluoroacetate.

What is the SMILES notation for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate;2,2,2-trifluoroacetate?

The canonical SMILES for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate;2,2,2-trifluoroacetate is C[N+]1(C)[C@@H]2CC[C@H]1CC(COC(=O)Nc1ccc(F)cc1-c1ccsc1)C2.O=C([O-])C(F)(F)F.

What is the InChIKey of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate;2,2,2-trifluoroacetate?

The InChIKey is LCHLTPBOBYOVAF-UYCATSKRSA-N. The full InChI is InChI=1S/C21H25FN2O2S.C2HF3O2/c1-24(2)17-4-5-18(24)10-14(9-17)12-26-21(25)23-20-6-3-16(22)11-19(20)15-7-8-27-13-15;3-2(4,5)1(6)7/h3,6-8,11,13-14,17-18H,4-5,9-10,12H2,1-2H3;(H,6,7)/t14?,17-,18+;.

What are the key properties of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate;2,2,2-trifluoroacetate?

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate;2,2,2-trifluoroacetate has a molecular weight of 502.53 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate;2,2,2-trifluoroacetate is sourced from PubChem (CID 69275058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).