[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate

C19H22FN2O2S+ — CID 138680038

IUPAC[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate
SMILESC[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ccc(F)cc1-c1cccs1)C2
InChIInChI=1S/C19H21FN2O2S/c1-22-8-6-13(7-9-22)17(12-22)24-19(23)21-16-5-4-14(20)11-15(16)18-3-2-10-25-18/h2-5,10-11,13,17H,6-9,12H2,1H3/p+1/t13?,17-,22?/m0/s1
InChIKeyDNRQHJMGPOQHIV-YBEBCVOYSA-O
MW361.46 g/mol
LogP4.34
Rot. Bonds3

About [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate

[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate (PubChem CID 138680038) has the molecular formula C19H22FN2O2S+ and a molecular weight of 361.46 g/mol. Its IUPAC name is [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate.

Molecular Properties

Compound Name[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate
PubChem CID138680038
Molecular FormulaC19H22FN2O2S+
Molecular Weight361.46 g/mol
Exact Mass361.14
IUPAC Name[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate
SMILESC[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ccc(F)cc1-c1cccs1)C2
InChIInChI=1S/C19H21FN2O2S/c1-22-8-6-13(7-9-22)17(12-22)24-19(23)21-16-5-4-14(20)11-15(16)18-3-2-10-25-18/h2-5,10-11,13,17H,6-9,12H2,1H3/p+1/t13?,17-,22?/m0/s1
InChIKeyDNRQHJMGPOQHIV-YBEBCVOYSA-O
XLogP4.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.34
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 [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate?
The IUPAC name of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate (CID 138680038) is [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate.
What is the SMILES notation for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate?
The canonical SMILES for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate is C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ccc(F)cc1-c1cccs1)C2.
What is the InChIKey of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate?
The InChIKey is DNRQHJMGPOQHIV-YBEBCVOYSA-O. The full InChI is InChI=1S/C19H21FN2O2S/c1-22-8-6-13(7-9-22)17(12-22)24-19(23)21-16-5-4-14(20)11-15(16)18-3-2-10-25-18/h2-5,10-11,13,17H,6-9,12H2,1H3/p+1/t13?,17-,22?/m0/s1.
What are the key properties of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate?
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate has a molecular weight of 361.46 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate is sourced from PubChem (CID 138680038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).