[(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide

C22H34BrNO3 — CID 162641909

IUPAC[(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide
SMILES[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])[N+]1(C(C)C)C2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-]
InChIInChI=1S/C22H34NO3.BrH/c1-15(2)23(16(3)4)18-10-11-19(23)13-20(12-18)26-22(25)21(14-24)17-8-6-5-7-9-17;/h5-9,15-16,18-21,24H,10-14H2,1-4H3;1H/q+1;/p-1/t18-,19?,20?,21?;/m0./s1/i1D3,2D3,15D;/t18-,19?,20?,21?,23?;
InChIKeyAXQUTGZNYLJXDT-NSPDPRBNSA-M
MW447.46 g/mol
LogP0.64
Rot. Bonds8

About [(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide

[(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide (PubChem CID 162641909) has the molecular formula C22H34BrNO3 and a molecular weight of 447.46 g/mol. Its IUPAC name is [(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide.

Molecular Properties

Compound Name[(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide
PubChem CID162641909
Molecular FormulaC22H34BrNO3
Molecular Weight447.46 g/mol
Exact Mass446.22
IUPAC Name[(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide
SMILES[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])[N+]1(C(C)C)C2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-]
InChIInChI=1S/C22H34NO3.BrH/c1-15(2)23(16(3)4)18-10-11-19(23)13-20(12-18)26-22(25)21(14-24)17-8-6-5-7-9-17;/h5-9,15-16,18-21,24H,10-14H2,1-4H3;1H/q+1;/p-1/t18-,19?,20?,21?;/m0./s1/i1D3,2D3,15D;/t18-,19?,20?,21?,23?;
InChIKeyAXQUTGZNYLJXDT-NSPDPRBNSA-M
XLogP0.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide 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

[(1R,5S)-8-propan-2-yl-8-(trideuteriomethyl)-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate iodide
CID 71749524
[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrochloride
CID 173095706
[(5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrate
CID 165412479
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride
CID 44655424
[8-methyl-8-[(4-propan-2-ylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 24847395
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate nitrate
CID 5860
[(1R,3S,5S,6S)-6-hydroxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 98497011
[8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 155926067
(8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
CID 22106
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 70234124
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6334600
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6931560

Frequently Asked Questions

What is the IUPAC name of [(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide?
The IUPAC name of [(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide (CID 162641909) is [(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide.
What is the SMILES notation for [(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide?
The canonical SMILES for [(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide is [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])[N+]1(C(C)C)C2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].
What is the InChIKey of [(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide?
The InChIKey is AXQUTGZNYLJXDT-NSPDPRBNSA-M. The full InChI is InChI=1S/C22H34NO3.BrH/c1-15(2)23(16(3)4)18-10-11-19(23)13-20(12-18)26-22(25)21(14-24)17-8-6-5-7-9-17;/h5-9,15-16,18-21,24H,10-14H2,1-4H3;1H/q+1;/p-1/t18-,19?,20?,21?;/m0./s1/i1D3,2D3,15D;/t18-,19?,20?,21?,23?;.
What are the key properties of [(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide?
[(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide has a molecular weight of 447.46 g/mol, XLogP of 0.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-8-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide is sourced from PubChem (CID 162641909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).