1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate

C21H24N2O3 — CID 13282599

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate
SMILESNc1ccc(C(O)(C(=O)OC2CN3CCC2CC3)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O3/c22-18-8-6-17(7-9-18)21(25,16-4-2-1-3-5-16)20(24)26-19-14-23-12-10-15(19)11-13-23/h1-9,15,19,25H,10-14,22H2
InChIKeyYXPZJNBNONRNGF-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.14
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate

1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate (PubChem CID 13282599) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate
PubChem CID13282599
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate
SMILESNc1ccc(C(O)(C(=O)OC2CN3CCC2CC3)c2ccccc2)cc1
InChIInChI=1S/C21H24N2O3/c22-18-8-6-17(7-9-18)21(25,16-4-2-1-3-5-16)20(24)26-19-14-23-12-10-15(19)11-13-23/h1-9,15,19,25H,10-14,22H2
InChIKeyYXPZJNBNONRNGF-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate (CID 13282599) is 1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate is Nc1ccc(C(O)(C(=O)OC2CN3CCC2CC3)c2ccccc2)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate?
The InChIKey is YXPZJNBNONRNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c22-18-8-6-17(7-9-18)21(25,16-4-2-1-3-5-16)20(24)26-19-14-23-12-10-15(19)11-13-23/h1-9,15,19,25H,10-14,22H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate?
1-azabicyclo[2.2.2]octan-3-yl 2-(4-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 1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 13282599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).