[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate

C31H36NO3+ — CID 66592473

IUPAC[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate
SMILESCc1ccc(C(O)(C(=O)O[C@H]2C[N+]3(CCc4ccccc4)CCC2CC3)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H36NO3/c1-23-8-12-27(13-9-23)31(34,28-14-10-24(2)11-15-28)30(33)35-29-22-32(20-17-26(29)18-21-32)19-16-25-6-4-3-5-7-25/h3-15,26,29,34H,16-22H2,1-2H3/q+1/t26?,29-,32?/m0/s1
InChIKeyPFDJJSUFLPJUCP-IIIFQBMYSA-N
MW470.63 g/mol
LogP4.93
Rot. Bonds7

About [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate

[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate (PubChem CID 66592473) has the molecular formula C31H36NO3+ and a molecular weight of 470.63 g/mol. Its IUPAC name is [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate.

Molecular Properties

Compound Name[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate
PubChem CID66592473
Molecular FormulaC31H36NO3+
Molecular Weight470.63 g/mol
Exact Mass470.27
IUPAC Name[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate
SMILESCc1ccc(C(O)(C(=O)O[C@H]2C[N+]3(CCc4ccccc4)CCC2CC3)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H36NO3/c1-23-8-12-27(13-9-23)31(34,28-14-10-24(2)11-15-28)30(33)35-29-22-32(20-17-26(29)18-21-32)19-16-25-6-4-3-5-7-25/h3-15,26,29,34H,16-22H2,1-2H3/q+1/t26?,29-,32?/m0/s1
InChIKeyPFDJJSUFLPJUCP-IIIFQBMYSA-N
XLogP4.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.63
LogP ≤ 54.93
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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Related Compounds

[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155549803
[(3S)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155539026
[(3R)-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87423677
[1-(3-phenylmethoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 140844397
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57393503
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 56667295
[1-[3-[4-(trifluoromethoxy)phenyl]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 155542840
[1-[3-(4-methoxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 161284963
[(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 67496160
[1-[3-(3,3-dimethylbutanoylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11752243
[(3R)-1-(4-anilino-4-oxobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 67497589
[(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 67496127

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate?
The IUPAC name of [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate (CID 66592473) is [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate.
What is the SMILES notation for [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate?
The canonical SMILES for [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate is Cc1ccc(C(O)(C(=O)O[C@H]2C[N+]3(CCc4ccccc4)CCC2CC3)c2ccc(C)cc2)cc1.
What is the InChIKey of [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate?
The InChIKey is PFDJJSUFLPJUCP-IIIFQBMYSA-N. The full InChI is InChI=1S/C31H36NO3/c1-23-8-12-27(13-9-23)31(34,28-14-10-24(2)11-15-28)30(33)35-29-22-32(20-17-26(29)18-21-32)19-16-25-6-4-3-5-7-25/h3-15,26,29,34H,16-22H2,1-2H3/q+1/t26?,29-,32?/m0/s1.
What are the key properties of [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate?
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate has a molecular weight of 470.63 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate is sourced from PubChem (CID 66592473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).