[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate

C19H28NO3+ — CID 831673

IUPAC[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate
SMILESCC[C@@](CO)(C(=O)O[C@@H]1C[N+]2(C)CCC1CC2)c1ccccc1
InChIInChI=1S/C19H28NO3/c1-3-19(14-21,16-7-5-4-6-8-16)18(22)23-17-13-20(2)11-9-15(17)10-12-20/h4-8,15,17,21H,3,9-14H2,1-2H3/q+1/t15?,17-,19+,20?/m1/s1
InChIKeyFQSXHTCAEAKDPA-ADYZQAKGSA-N
MW318.44 g/mol
LogP2.11
Rot. Bonds5

About [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate

[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate (PubChem CID 831673) has the molecular formula C19H28NO3+ and a molecular weight of 318.44 g/mol. Its IUPAC name is [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate.

Molecular Properties

Compound Name[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate
PubChem CID831673
Molecular FormulaC19H28NO3+
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate
SMILESCC[C@@](CO)(C(=O)O[C@@H]1C[N+]2(C)CCC1CC2)c1ccccc1
InChIInChI=1S/C19H28NO3/c1-3-19(14-21,16-7-5-4-6-8-16)18(22)23-17-13-20(2)11-9-15(17)10-12-20/h4-8,15,17,21H,3,9-14H2,1-2H3/q+1/t15?,17-,19+,20?/m1/s1
InChIKeyFQSXHTCAEAKDPA-ADYZQAKGSA-N
XLogP2.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 24811819
[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylbutanoate
CID 854102
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-methylsulfinyl-2-phenylbutanoate;hydrobromide
CID 122129927
[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155549803
[(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 67496127
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 56667295
[1-[3-(3,3-dimethylbutanoylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11752243
[(3S)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155539026
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[cyclohexyl(phenyl)methyl]carbamate iodide
CID 139674509
[1-[3-(4-methoxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 161284963
[1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 134272436
(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl) benzoate
CID 3736269

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate?
The IUPAC name of [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate (CID 831673) is [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate.
What is the SMILES notation for [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate?
The canonical SMILES for [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate is CC[C@@](CO)(C(=O)O[C@@H]1C[N+]2(C)CCC1CC2)c1ccccc1.
What is the InChIKey of [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate?
The InChIKey is FQSXHTCAEAKDPA-ADYZQAKGSA-N. The full InChI is InChI=1S/C19H28NO3/c1-3-19(14-21,16-7-5-4-6-8-16)18(22)23-17-13-20(2)11-9-15(17)10-12-20/h4-8,15,17,21H,3,9-14H2,1-2H3/q+1/t15?,17-,19+,20?/m1/s1.
What are the key properties of [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate?
[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate has a molecular weight of 318.44 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate is sourced from PubChem (CID 831673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).