[(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

C27H30NO3+ — CID 67496127

IUPAC[(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(O[C@H]1C[N+]2(CC#CC3CC3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30NO3/c29-26(27(30,23-9-3-1-4-10-23)24-11-5-2-6-12-24)31-25-20-28(17-7-8-21-13-14-21)18-15-22(25)16-19-28/h1-6,9-12,21-22,25,30H,13-20H2/q+1/t22?,25-,28?/m0/s1
InChIKeyRMUUCOAJGCGRTO-OKBRVIPFSA-N
MW416.54 g/mol
LogP3.49
Rot. Bonds5

About [(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

[(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 67496127) has the molecular formula C27H30NO3+ and a molecular weight of 416.54 g/mol. Its IUPAC name is [(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID67496127
Molecular FormulaC27H30NO3+
Molecular Weight416.54 g/mol
Exact Mass416.22
IUPAC Name[(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(O[C@H]1C[N+]2(CC#CC3CC3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30NO3/c29-26(27(30,23-9-3-1-4-10-23)24-11-5-2-6-12-24)31-25-20-28(17-7-8-21-13-14-21)18-15-22(25)16-19-28/h1-6,9-12,21-22,25,30H,13-20H2/q+1/t22?,25-,28?/m0/s1
InChIKeyRMUUCOAJGCGRTO-OKBRVIPFSA-N
XLogP3.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 56667295
[(3S)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155539026
[1-(3-phenylmethoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 140844397
[(3R)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422292
[(3R)-1-(4-anilino-4-oxobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 67497589
[(3R)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422338
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 66592473
[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
[1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 134272436
[1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 158399392

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 67496127) is [(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is O=C(O[C@H]1C[N+]2(CC#CC3CC3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is RMUUCOAJGCGRTO-OKBRVIPFSA-N. The full InChI is InChI=1S/C27H30NO3/c29-26(27(30,23-9-3-1-4-10-23)24-11-5-2-6-12-24)31-25-20-28(17-7-8-21-13-14-21)18-15-22(25)16-19-28/h1-6,9-12,21-22,25,30H,13-20H2/q+1/t22?,25-,28?/m0/s1.
What are the key properties of [(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
[(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 416.54 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-cyclopropylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 67496127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).