1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate

C21H23NO3 — CID 23056

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate
SMILESO=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO3/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/h1-10,16,19,24H,11-15H2
InChIKeyHGMITUYOCPPQLE-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.56
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate

1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate (PubChem CID 23056) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate
PubChem CID23056
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate
SMILESO=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO3/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/h1-10,16,19,24H,11-15H2
InChIKeyHGMITUYOCPPQLE-UHFFFAOYSA-N
XLogP2.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate (CID 23056) is 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate is O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate?
The InChIKey is HGMITUYOCPPQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/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/h1-10,16,19,24H,11-15H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate?
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate has a molecular weight of 337.42 g/mol, XLogP of 2.56, 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-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 23056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).