(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide

C21H26BrFN2O2S — CID 69439315

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide
SMILESC[N+]1(C)C2CCC1CC(OC(=O)N(Cc1ccccc1F)c1cccs1)C2.[Br-]
InChIInChI=1S/C21H26FN2O2S.BrH/c1-24(2)16-9-10-17(24)13-18(12-16)26-21(25)23(20-8-5-11-27-20)14-15-6-3-4-7-19(15)22;/h3-8,11,16-18H,9-10,12-14H2,1-2H3;1H/q+1;/p-1
InChIKeyWLBBZBSUFZKPGA-UHFFFAOYSA-M
MW469.42 g/mol
LogP1.80
Rot. Bonds4

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide (PubChem CID 69439315) has the molecular formula C21H26BrFN2O2S and a molecular weight of 469.42 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide
PubChem CID69439315
Molecular FormulaC21H26BrFN2O2S
Molecular Weight469.42 g/mol
Exact Mass468.09
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide
SMILESC[N+]1(C)C2CCC1CC(OC(=O)N(Cc1ccccc1F)c1cccs1)C2.[Br-]
InChIInChI=1S/C21H26FN2O2S.BrH/c1-24(2)16-9-10-17(24)13-18(12-16)26-21(25)23(20-8-5-11-27-20)14-15-6-3-4-7-19(15)22;/h3-8,11,16-18H,9-10,12-14H2,1-2H3;1H/q+1;/p-1
InChIKeyWLBBZBSUFZKPGA-UHFFFAOYSA-M
XLogP1.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(2,4-difluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide
CID 11720075
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate
CID 69443013
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-cyclohexyl-N-[(2-fluorophenyl)methyl]carbamate bromide
CID 69446516
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide
CID 11626846
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-3-ylcarbamate
CID 73072010
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide
CID 69312195
1-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-3-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]propan-2-ol bromide
CID 69312339
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate
CID 3049458
8-azabicyclo[3.2.1]octan-3-ylmethyl N-thiophen-2-yl-N-[(2,3,4-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid
CID 87836038
1-N,4-N-dicyclopropyl-1-N,4-N-bis[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 134013706
N-cyclopropyl-N-[(2-fluorophenyl)methyl]butanamide
CID 60666172
(2-fluorophenyl)methyl-phenylcarbamic acid
CID 68974867

Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide (CID 69439315) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide is C[N+]1(C)C2CCC1CC(OC(=O)N(Cc1ccccc1F)c1cccs1)C2.[Br-].
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide?
The InChIKey is WLBBZBSUFZKPGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26FN2O2S.BrH/c1-24(2)16-9-10-17(24)13-18(12-16)26-21(25)23(20-8-5-11-27-20)14-15-6-3-4-7-19(15)22;/h3-8,11,16-18H,9-10,12-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide has a molecular weight of 469.42 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate bromide is sourced from PubChem (CID 69439315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).