(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 11634759

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate;2,2,2-trifluoroacetate
SMILESC[N+]1(C)C2CCC1CC(COC(=O)Nc1ccc(F)cc1-c1ccsc1)C2.O=C([O-])C(F)(F)F
InChIInChI=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)
InChIKeyLCHLTPBOBYOVAF-UHFFFAOYSA-N
MW502.53 g/mol
LogP4.42
Rot. Bonds4

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

(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 11634759) has the molecular formula C23H26F4N2O4S and a molecular weight of 502.53 g/mol. Its IUPAC name is (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(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 CID11634759
Molecular FormulaC23H26F4N2O4S
Molecular Weight502.53 g/mol
Exact Mass502.15
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate;2,2,2-trifluoroacetate
SMILESC[N+]1(C)C2CCC1CC(COC(=O)Nc1ccc(F)cc1-c1ccsc1)C2.O=C([O-])C(F)(F)F
InChIInChI=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)
InChIKeyLCHLTPBOBYOVAF-UHFFFAOYSA-N
XLogP4.42
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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 (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 11634759) is (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 (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 (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)C2CCC1CC(COC(=O)Nc1ccc(F)cc1-c1ccsc1)C2.O=C([O-])C(F)(F)F.
What is the InChIKey of (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-UHFFFAOYSA-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).
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate;2,2,2-trifluoroacetate?
(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 (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 11634759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).