(8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-(4-hydroxyphenyl)-2-phenylacetate

C22H23NO3 — CID 140522919

IUPAC(8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-(4-hydroxyphenyl)-2-phenylacetate
SMILESCN1C2C=CC1CC(OC(=O)C(c1ccccc1)c1ccc(O)cc1)C2
InChIInChI=1S/C22H23NO3/c1-23-17-9-10-18(23)14-20(13-17)26-22(25)21(15-5-3-2-4-6-15)16-7-11-19(24)12-8-16/h2-12,17-18,20-21,24H,13-14H2,1H3
InChIKeyORHHEOHSDHLTPG-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.47
Rot. Bonds4

About (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-(4-hydroxyphenyl)-2-phenylacetate

(8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-(4-hydroxyphenyl)-2-phenylacetate (PubChem CID 140522919) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-(4-hydroxyphenyl)-2-phenylacetate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-(4-hydroxyphenyl)-2-phenylacetate
PubChem CID140522919
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-(4-hydroxyphenyl)-2-phenylacetate
SMILESCN1C2C=CC1CC(OC(=O)C(c1ccccc1)c1ccc(O)cc1)C2
InChIInChI=1S/C22H23NO3/c1-23-17-9-10-18(23)14-20(13-17)26-22(25)21(15-5-3-2-4-6-15)16-7-11-19(24)12-8-16/h2-12,17-18,20-21,24H,13-14H2,1H3
InChIKeyORHHEOHSDHLTPG-UHFFFAOYSA-N
XLogP3.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,2,6-trimethylpiperidin-4-yl) 2,2-diphenylacetate;hydrochloride
CID 138400545
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenyl)-2-phenylacetate
CID 3057560
[(3R)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
CID 769610
benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol
CID 160633420
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate;hydrobromide
CID 5821
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 70234124
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6334600
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6931560
[1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate
CID 56610032
[1-(cyclohexanecarbonyl)piperidin-4-yl] 2,2-diphenylacetate
CID 67886001
[(2R,5S)-10-methyl-10-azatricyclo[4.3.1.02,5]decan-8-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 163553405
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 10733247

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-(4-hydroxyphenyl)-2-phenylacetate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-(4-hydroxyphenyl)-2-phenylacetate (CID 140522919) is (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-(4-hydroxyphenyl)-2-phenylacetate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-(4-hydroxyphenyl)-2-phenylacetate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-(4-hydroxyphenyl)-2-phenylacetate is CN1C2C=CC1CC(OC(=O)C(c1ccccc1)c1ccc(O)cc1)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-(4-hydroxyphenyl)-2-phenylacetate?
The InChIKey is ORHHEOHSDHLTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-23-17-9-10-18(23)14-20(13-17)26-22(25)21(15-5-3-2-4-6-15)16-7-11-19(24)12-8-16/h2-12,17-18,20-21,24H,13-14H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-(4-hydroxyphenyl)-2-phenylacetate?
(8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-(4-hydroxyphenyl)-2-phenylacetate has a molecular weight of 349.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl) 2-(4-hydroxyphenyl)-2-phenylacetate is sourced from PubChem (CID 140522919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).