[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (Z,2S)-2-hydroxy-2-phenyl-5-tributylstannylpent-4-enoate

C30H49NO3Sn — CID 11758133

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (Z,2S)-2-hydroxy-2-phenyl-5-tributylstannylpent-4-enoate
SMILESCCCC[Sn](/C=C\C[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1)(CCCC)CCCC
InChIInChI=1S/C18H22NO3.3C4H9.Sn/c1-2-10-18(21,15-6-4-3-5-7-15)17(20)22-16-13-19-11-8-14(16)9-12-19;3*1-3-4-2;/h1-7,14,16,21H,8-13H2;3*1,3-4H2,2H3;/t16-,18-;;;;/m0..../s1
InChIKeyWUNNEGHYQHVILW-UXQWTKADSA-N
MW590.44 g/mol
LogP6.85
Rot. Bonds15

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (Z,2S)-2-hydroxy-2-phenyl-5-tributylstannylpent-4-enoate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (Z,2S)-2-hydroxy-2-phenyl-5-tributylstannylpent-4-enoate (PubChem CID 11758133) has the molecular formula C30H49NO3Sn and a molecular weight of 590.44 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (Z,2S)-2-hydroxy-2-phenyl-5-tributylstannylpent-4-enoate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (Z,2S)-2-hydroxy-2-phenyl-5-tributylstannylpent-4-enoate
PubChem CID11758133
Molecular FormulaC30H49NO3Sn
Molecular Weight590.44 g/mol
Exact Mass591.27
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (Z,2S)-2-hydroxy-2-phenyl-5-tributylstannylpent-4-enoate
SMILESCCCC[Sn](/C=C\C[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1)(CCCC)CCCC
InChIInChI=1S/C18H22NO3.3C4H9.Sn/c1-2-10-18(21,15-6-4-3-5-7-15)17(20)22-16-13-19-11-8-14(16)9-12-19;3*1-3-4-2;/h1-7,14,16,21H,8-13H2;3*1,3-4H2,2H3;/t16-,18-;;;;/m0..../s1
InChIKeyWUNNEGHYQHVILW-UXQWTKADSA-N
XLogP6.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.44
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl 3-(3,5-dimethylmorpholin-4-yl)-2-hydroxy-2-phenylpropanoate
CID 15631298
1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate
CID 13282599
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-(4-iodophenyl)-2-phenylacetate
CID 70450503
1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate
CID 12789209
1-azabicyclo[2.2.2]octan-3-yl 2-(3,3-dimethylazetidin-1-yl)-2-phenylpropanoate
CID 67286511
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate
CID 10317009
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate
CID 122488304
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-methylsulfinyl-2-phenylbutanoate;hydrobromide
CID 122129927
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate
CID 122455568
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-ethyl-N-phenylcarbamate
CID 118563722
5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-hydroxy-1-oxo-2-phenylpropan-2-yl]-methylamino]methyl]thiophene-2-carboxylic acid
CID 118561150
1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate
CID 3063754

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (Z,2S)-2-hydroxy-2-phenyl-5-tributylstannylpent-4-enoate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (Z,2S)-2-hydroxy-2-phenyl-5-tributylstannylpent-4-enoate (CID 11758133) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (Z,2S)-2-hydroxy-2-phenyl-5-tributylstannylpent-4-enoate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (Z,2S)-2-hydroxy-2-phenyl-5-tributylstannylpent-4-enoate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (Z,2S)-2-hydroxy-2-phenyl-5-tributylstannylpent-4-enoate is CCCC[Sn](/C=C\C[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1)(CCCC)CCCC.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (Z,2S)-2-hydroxy-2-phenyl-5-tributylstannylpent-4-enoate?
The InChIKey is WUNNEGHYQHVILW-UXQWTKADSA-N. The full InChI is InChI=1S/C18H22NO3.3C4H9.Sn/c1-2-10-18(21,15-6-4-3-5-7-15)17(20)22-16-13-19-11-8-14(16)9-12-19;3*1-3-4-2;/h1-7,14,16,21H,8-13H2;3*1,3-4H2,2H3;/t16-,18-;;;;/m0..../s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (Z,2S)-2-hydroxy-2-phenyl-5-tributylstannylpent-4-enoate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (Z,2S)-2-hydroxy-2-phenyl-5-tributylstannylpent-4-enoate has a molecular weight of 590.44 g/mol, XLogP of 6.85, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (Z,2S)-2-hydroxy-2-phenyl-5-tributylstannylpent-4-enoate is sourced from PubChem (CID 11758133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).