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

C20H24FN2O2S+ — CID 69276459

IUPAC[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)Nc1ccc(F)cc1-c1cccs1)C2
InChIInChI=1S/C20H23FN2O2S/c1-23(2)14-6-7-15(23)12-16(11-14)25-20(24)22-18-8-5-13(21)10-17(18)19-4-3-9-26-19/h3-5,8-10,14-16H,6-7,11-12H2,1-2H3/p+1/t14-,15+,16?
InChIKeyJTXXBENIISGAEU-XYPWUTKMSA-O
MW375.49 g/mol
LogP4.87
Rot. Bonds3

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

[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate (PubChem CID 69276459) has the molecular formula C20H24FN2O2S+ and a molecular weight of 375.49 g/mol. Its IUPAC name is [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate.

Molecular Properties

Compound Name[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate
PubChem CID69276459
Molecular FormulaC20H24FN2O2S+
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)Nc1ccc(F)cc1-c1cccs1)C2
InChIInChI=1S/C20H23FN2O2S/c1-23(2)14-6-7-15(23)12-16(11-14)25-20(24)22-18-8-5-13(21)10-17(18)19-4-3-9-26-19/h3-5,8-10,14-16H,6-7,11-12H2,1-2H3/p+1/t14-,15+,16?
InChIKeyJTXXBENIISGAEU-XYPWUTKMSA-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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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate?
The IUPAC name of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate (CID 69276459) is [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate.
What is the SMILES notation for [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate?
The canonical SMILES for [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate is C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)Nc1ccc(F)cc1-c1cccs1)C2.
What is the InChIKey of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate?
The InChIKey is JTXXBENIISGAEU-XYPWUTKMSA-O. The full InChI is InChI=1S/C20H23FN2O2S/c1-23(2)14-6-7-15(23)12-16(11-14)25-20(24)22-18-8-5-13(21)10-17(18)19-4-3-9-26-19/h3-5,8-10,14-16H,6-7,11-12H2,1-2H3/p+1/t14-,15+,16?.
What are the key properties of [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate?
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(4-fluoro-2-thiophen-2-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 [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate is sourced from PubChem (CID 69276459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).