[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate

C22H28FN2O2S+ — CID 69443013

IUPAC[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(COC(=O)N(Cc1ccccc1F)c1cccs1)C2
InChIInChI=1S/C22H28FN2O2S/c1-25(2)18-9-10-19(25)13-16(12-18)15-27-22(26)24(21-8-5-11-28-21)14-17-6-3-4-7-20(17)23/h3-8,11,16,18-19H,9-10,12-15H2,1-2H3/q+1/t16?,18-,19+
InChIKeyUOJBIKQPSFTTLD-JLYLLQBASA-N
MW403.54 g/mol
LogP5.05
Rot. Bonds5

About [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate

[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate (PubChem CID 69443013) has the molecular formula C22H28FN2O2S+ and a molecular weight of 403.54 g/mol. Its IUPAC name is [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate.

Molecular Properties

Compound Name[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate
PubChem CID69443013
Molecular FormulaC22H28FN2O2S+
Molecular Weight403.54 g/mol
Exact Mass403.19
IUPAC Name[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(COC(=O)N(Cc1ccccc1F)c1cccs1)C2
InChIInChI=1S/C22H28FN2O2S/c1-25(2)18-9-10-19(25)13-16(12-18)15-27-22(26)24(21-8-5-11-28-21)14-17-6-3-4-7-20(17)23/h3-8,11,16,18-19H,9-10,12-15H2,1-2H3/q+1/t16?,18-,19+
InChIKeyUOJBIKQPSFTTLD-JLYLLQBASA-N
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 55.05
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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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate?
The IUPAC name of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate (CID 69443013) is [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate.
What is the SMILES notation for [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate?
The canonical SMILES for [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate is C[N+]1(C)[C@@H]2CC[C@H]1CC(COC(=O)N(Cc1ccccc1F)c1cccs1)C2.
What is the InChIKey of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate?
The InChIKey is UOJBIKQPSFTTLD-JLYLLQBASA-N. The full InChI is InChI=1S/C22H28FN2O2S/c1-25(2)18-9-10-19(25)13-16(12-18)15-27-22(26)24(21-8-5-11-28-21)14-17-6-3-4-7-20(17)23/h3-8,11,16,18-19H,9-10,12-15H2,1-2H3/q+1/t16?,18-,19+.
What are the key properties of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate?
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate has a molecular weight of 403.54 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[(2-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate is sourced from PubChem (CID 69443013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).