[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate

C27H36NO3S+ — CID 10281378

IUPAC[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESO=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1
InChIInChI=1S/C27H36NO3S/c29-26(27(30,23-11-4-5-12-23)25-13-7-19-32-25)31-24-20-28(17-14-22(24)15-18-28)16-6-10-21-8-2-1-3-9-21/h1-3,7-9,13,19,22-24,30H,4-6,10-12,14-18,20H2/q+1/t22?,24-,27-,28?/m0/s1
InChIKeyPWOBRFZIUNJABF-LDTXTPANSA-N
MW454.66 g/mol
LogP4.91
Rot. Bonds8

About [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 10281378) has the molecular formula C27H36NO3S+ and a molecular weight of 454.66 g/mol. Its IUPAC name is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
PubChem CID10281378
Molecular FormulaC27H36NO3S+
Molecular Weight454.66 g/mol
Exact Mass454.24
IUPAC Name[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESO=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1
InChIInChI=1S/C27H36NO3S/c29-26(27(30,23-11-4-5-12-23)25-13-7-19-32-25)31-24-20-28(17-14-22(24)15-18-28)16-6-10-21-8-2-1-3-9-21/h1-3,7-9,13,19,22-24,30H,4-6,10-12,14-18,20H2/q+1/t22?,24-,27-,28?/m0/s1
InChIKeyPWOBRFZIUNJABF-LDTXTPANSA-N
XLogP4.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.91
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

[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 142151254
[1-(3-phenylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 90998860
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
CID 69091748
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;bis(2,2,2-trifluoroacetate);bromide
CID 142151282
[(3R)-1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
CID 11454801
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate bromide
CID 68590769
bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate)
CID 159665001
[(3R)-1-[3-(4-nitrophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate
CID 10145904
[(3S)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155539026
[(3R)-1-[3-[3-(dimethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate
CID 66959435
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 10303956
[1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 72992536

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
The IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate (CID 10281378) is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate.
What is the SMILES notation for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
The canonical SMILES for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate is O=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)[C@@](O)(c1cccs1)C1CCCC1.
What is the InChIKey of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
The InChIKey is PWOBRFZIUNJABF-LDTXTPANSA-N. The full InChI is InChI=1S/C27H36NO3S/c29-26(27(30,23-11-4-5-12-23)25-13-7-19-32-25)31-24-20-28(17-14-22(24)15-18-28)16-6-10-21-8-2-1-3-9-21/h1-3,7-9,13,19,22-24,30H,4-6,10-12,14-18,20H2/q+1/t22?,24-,27-,28?/m0/s1.
What are the key properties of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 454.66 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 10281378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).