2-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

C17H23NO3 — CID 63763604

IUPAC2-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCc1cc(C)cc(OCC(=O)N2C3CCC2CC(O)C3)c1
InChIInChI=1S/C17H23NO3/c1-11-5-12(2)7-16(6-11)21-10-17(20)18-13-3-4-14(18)9-15(19)8-13/h5-7,13-15,19H,3-4,8-10H2,1-2H3
InChIKeyYIEUTSSMIWMDIG-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.20
Rot. Bonds3

About 2-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

2-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone (PubChem CID 63763604) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
PubChem CID63763604
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCc1cc(C)cc(OCC(=O)N2C3CCC2CC(O)C3)c1
InChIInChI=1S/C17H23NO3/c1-11-5-12(2)7-16(6-11)21-10-17(20)18-13-3-4-14(18)9-15(19)8-13/h5-7,13-15,19H,3-4,8-10H2,1-2H3
InChIKeyYIEUTSSMIWMDIG-UHFFFAOYSA-N
XLogP2.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63764706
2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone
CID 162632522
2-(3,5-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 21173488
2-(2,4-dichlorophenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63762229
ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 3334137
1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide
CID 54794164
N-cyclopropyl-2-(3,5-dimethylphenoxy)-N-methylacetamide
CID 60749452
1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone
CID 90615849
1-[2-(3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39361344
2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63763939
(3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 51518691
1-(2,6-dimethylpiperidin-1-yl)-2-(3-methylphenoxy)ethanone
CID 110755902

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The IUPAC name of 2-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone (CID 63763604) is 2-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone is Cc1cc(C)cc(OCC(=O)N2C3CCC2CC(O)C3)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The InChIKey is YIEUTSSMIWMDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11-5-12(2)7-16(6-11)21-10-17(20)18-13-3-4-14(18)9-15(19)8-13/h5-7,13-15,19H,3-4,8-10H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
2-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone has a molecular weight of 289.38 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone is sourced from PubChem (CID 63763604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).