[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide

C19H26BrF2NO3S — CID 44545235

IUPAC[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide
SMILESC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)C1CCC(F)(F)C1)C2.[Br-]
InChIInChI=1S/C19H26F2NO3S.BrH/c1-22-8-5-13(6-9-22)15(12-22)25-17(23)19(24,16-3-2-10-26-16)14-4-7-18(20,21)11-14;/h2-3,10,13-15,24H,4-9,11-12H2,1H3;1H/q+1;/p-1/t13?,14?,15-,19?,22?;/m0./s1
InChIKeyVPJRRYWFZWAZJT-AKUSWANASA-M
MW466.39 g/mol
LogP0.16
Rot. Bonds4

About [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide

[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide (PubChem CID 44545235) has the molecular formula C19H26BrF2NO3S and a molecular weight of 466.39 g/mol. Its IUPAC name is [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide.

Molecular Properties

Compound Name[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide
PubChem CID44545235
Molecular FormulaC19H26BrF2NO3S
Molecular Weight466.39 g/mol
Exact Mass465.08
IUPAC Name[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide
SMILESC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)C1CCC(F)(F)C1)C2.[Br-]
InChIInChI=1S/C19H26F2NO3S.BrH/c1-22-8-5-13(6-9-22)15(12-22)25-17(23)19(24,16-3-2-10-26-16)14-4-7-18(20,21)11-14;/h2-3,10,13-15,24H,4-9,11-12H2,1H3;1H/q+1;/p-1/t13?,14?,15-,19?,22?;/m0./s1
InChIKeyVPJRRYWFZWAZJT-AKUSWANASA-M
XLogP0.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide?
The IUPAC name of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide (CID 44545235) is [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide.
What is the SMILES notation for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide?
The canonical SMILES for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide is C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)C1CCC(F)(F)C1)C2.[Br-].
What is the InChIKey of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide?
The InChIKey is VPJRRYWFZWAZJT-AKUSWANASA-M. The full InChI is InChI=1S/C19H26F2NO3S.BrH/c1-22-8-5-13(6-9-22)15(12-22)25-17(23)19(24,16-3-2-10-26-16)14-4-7-18(20,21)11-14;/h2-3,10,13-15,24H,4-9,11-12H2,1H3;1H/q+1;/p-1/t13?,14?,15-,19?,22?;/m0./s1.
What are the key properties of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide?
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide has a molecular weight of 466.39 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-thiophen-2-ylacetate bromide is sourced from PubChem (CID 44545235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).