[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate bromide

C30H34BrNO4 — CID 10280880

IUPAC[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate bromide
SMILESO=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C(O)(Cc1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C30H34NO4.BrH/c32-29(30(33,26-12-6-2-7-13-26)22-24-10-4-1-5-11-24)35-28-23-31(18-16-25(28)17-19-31)20-21-34-27-14-8-3-9-15-27;/h1-15,25,28,33H,16-23H2;1H/q+1;/p-1/t25?,28-,30?,31?;/m0./s1
InChIKeyFBTLQFURBPKIKS-PTYFWYAUSA-M
MW552.51 g/mol
LogP1.35
Rot. Bonds9

About [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate bromide

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate bromide (PubChem CID 10280880) has the molecular formula C30H34BrNO4 and a molecular weight of 552.51 g/mol. Its IUPAC name is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate bromide.

Molecular Properties

Compound Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate bromide
PubChem CID10280880
Molecular FormulaC30H34BrNO4
Molecular Weight552.51 g/mol
Exact Mass551.17
IUPAC Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate bromide
SMILESO=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C(O)(Cc1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C30H34NO4.BrH/c32-29(30(33,26-12-6-2-7-13-26)22-24-10-4-1-5-11-24)35-28-23-31(18-16-25(28)17-19-31)20-21-34-27-14-8-3-9-15-27;/h1-15,25,28,33H,16-23H2;1H/q+1;/p-1/t25?,28-,30?,31?;/m0./s1
InChIKeyFBTLQFURBPKIKS-PTYFWYAUSA-M
XLogP1.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.51
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate;2,2,2-trifluoroacetate;bromide
CID 142151289
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 56667295
[1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 158399392
[1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 134272436
[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155549803
[1-[3-(4-iodophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 158141087
[1-[3-(4-methoxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 161284963
[(3S)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155539026
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57399408
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 10303956
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate
CID 46841523
[1-(3-phenylmethoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 140844397

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate bromide?
The IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate bromide (CID 10280880) is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate bromide.
What is the SMILES notation for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate bromide?
The canonical SMILES for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate bromide is O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C(O)(Cc1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate bromide?
The InChIKey is FBTLQFURBPKIKS-PTYFWYAUSA-M. The full InChI is InChI=1S/C30H34NO4.BrH/c32-29(30(33,26-12-6-2-7-13-26)22-24-10-4-1-5-11-24)35-28-23-31(18-16-25(28)17-19-31)20-21-34-27-14-8-3-9-15-27;/h1-15,25,28,33H,16-23H2;1H/q+1;/p-1/t25?,28-,30?,31?;/m0./s1.
What are the key properties of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate bromide?
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate bromide has a molecular weight of 552.51 g/mol, XLogP of 1.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate bromide is sourced from PubChem (CID 10280880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).