[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate

C21H24N2O3 — CID 122455568

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate
SMILESNc1cccc(C(O)(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
InChIInChI=1S/C21H24N2O3/c22-18-8-4-7-17(13-18)21(25,16-5-2-1-3-6-16)20(24)26-19-14-23-11-9-15(19)10-12-23/h1-8,13,15,19,25H,9-12,14,22H2/t19-,21?/m0/s1
InChIKeyFESKHZPWKIBVBX-ZQRQZVKFSA-N
MW352.43 g/mol
LogP2.14
Rot. Bonds4

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate (PubChem CID 122455568) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate
PubChem CID122455568
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate
SMILESNc1cccc(C(O)(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
InChIInChI=1S/C21H24N2O3/c22-18-8-4-7-17(13-18)21(25,16-5-2-1-3-6-16)20(24)26-19-14-23-11-9-15(19)10-12-23/h1-8,13,15,19,25H,9-12,14,22H2/t19-,21?/m0/s1
InChIKeyFESKHZPWKIBVBX-ZQRQZVKFSA-N
XLogP2.14
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate
CID 13282599
[(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-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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate
CID 10317009
1-azabicyclo[2.2.2]octan-3-yl 2-(3,3-dimethylazetidin-1-yl)-2-phenylpropanoate
CID 67286511
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate
CID 122461649
1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate
CID 3063754
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[4-(1,3-dioxol-2-yl)butoxy]phenyl]-2-hydroxy-2-(4-methoxyphenyl)acetate
CID 141491721
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] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 122678227
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-amino-2-phenylacetate
CID 86720689

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate (CID 122455568) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate is Nc1cccc(C(O)(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate?
The InChIKey is FESKHZPWKIBVBX-ZQRQZVKFSA-N. The full InChI is InChI=1S/C21H24N2O3/c22-18-8-4-7-17(13-18)21(25,16-5-2-1-3-6-16)20(24)26-19-14-23-11-9-15(19)10-12-23/h1-8,13,15,19,25H,9-12,14,22H2/t19-,21?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate has a molecular weight of 352.43 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 122455568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).