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

C20H24FN2O2S+ — CID 11604894

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate
SMILESC[N+]1(C)C2CCC1CC(OC(=O)Nc1ccc(F)cc1-c1ccsc1)C2
InChIInChI=1S/C20H23FN2O2S/c1-23(2)15-4-5-16(23)11-17(10-15)25-20(24)22-19-6-3-14(21)9-18(19)13-7-8-26-12-13/h3,6-9,12,15-17H,4-5,10-11H2,1-2H3/p+1
InChIKeyCPVKJDWAUYOWNY-UHFFFAOYSA-O
MW375.49 g/mol
LogP4.87
Rot. Bonds3

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

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate (PubChem CID 11604894) has the molecular formula C20H24FN2O2S+ and a molecular weight of 375.49 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate
PubChem CID11604894
Molecular FormulaC20H24FN2O2S+
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate
SMILESC[N+]1(C)C2CCC1CC(OC(=O)Nc1ccc(F)cc1-c1ccsc1)C2
InChIInChI=1S/C20H23FN2O2S/c1-23(2)15-4-5-16(23)11-17(10-15)25-20(24)22-19-6-3-14(21)9-18(19)13-7-8-26-12-13/h3,6-9,12,15-17H,4-5,10-11H2,1-2H3/p+1
InChIKeyCPVKJDWAUYOWNY-UHFFFAOYSA-O
XLogP4.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
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-methyl-8-azabicyclo[3.2.1]octan-3-yl] N-(4-fluoro-2-phenylphenyl)carbamate
CID 138710768
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-thiophen-2-ylcarbamate bromide
CID 11503335
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate bromide
CID 11518067
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide
CID 11583261
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate
CID 11617374
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate bromide
CID 11626846
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-benzyl-N-thiophen-3-ylcarbamate bromide
CID 11690967
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] N-phenyl-N-(thiophen-2-ylmethyl)carbamate
CID 69444105
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] N-benzyl-N-thiophen-2-ylcarbamate
CID 11508710
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] N-benzyl-N-thiophen-3-ylcarbamate
CID 11552174
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] N-[(5-methylthiophen-2-yl)methyl]-N-phenylcarbamate
CID 76320694
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] N-[(3-methylthiophen-2-yl)methyl]-N-phenylcarbamate
CID 76324336

Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate (CID 11604894) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate is C[N+]1(C)C2CCC1CC(OC(=O)Nc1ccc(F)cc1-c1ccsc1)C2.
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate?
The InChIKey is CPVKJDWAUYOWNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23FN2O2S/c1-23(2)15-4-5-16(23)11-17(10-15)25-20(24)22-19-6-3-14(21)9-18(19)13-7-8-26-12-13/h3,6-9,12,15-17H,4-5,10-11H2,1-2H3/p+1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate has a molecular weight of 375.49 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 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-(4-fluoro-2-thiophen-3-ylphenyl)carbamate is sourced from PubChem (CID 11604894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).