1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate

C21H27NO3 — CID 3063754

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate
SMILESO=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)C1C=CCCC1
InChIInChI=1S/C21H27NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1,3-5,7-9,16,18-19,24H,2,6,10-15H2
InChIKeyRCKXTVPHXGVNOJ-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.87
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate

1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate (PubChem CID 3063754) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate
PubChem CID3063754
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate
SMILESO=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)C1C=CCCC1
InChIInChI=1S/C21H27NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1,3-5,7-9,16,18-19,24H,2,6,10-15H2
InChIKeyRCKXTVPHXGVNOJ-UHFFFAOYSA-N
XLogP2.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate with MolForge

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Related Compounds

[(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-aminophenyl)-2-hydroxy-2-phenylacetate
CID 13282599
1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate
CID 12789209
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate
CID 122488304
[(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] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate
CID 122455568
ethyl 3-(2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetyl)oxypropanoate
CID 173220438
1-azabicyclo[2.2.2]octan-3-yl 2-(3,3-dimethylazetidin-1-yl)-2-phenylpropanoate
CID 67286511
1-azabicyclo[2.2.2]octan-3-yl 3-(3,5-dimethylmorpholin-4-yl)-2-hydroxy-2-phenylpropanoate
CID 15631298
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-methylsulfinyl-2-phenylbutanoate;hydrobromide
CID 122129927
1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate
CID 19806282
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 122678227

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate (CID 3063754) is 1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate is O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)C1C=CCCC1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate?
The InChIKey is RCKXTVPHXGVNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1,3-5,7-9,16,18-19,24H,2,6,10-15H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate?
1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate has a molecular weight of 341.45 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 3063754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).