2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

C16H20ClNO3 — CID 63764706

IUPAC2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C16H20ClNO3/c1-10-6-11(17)2-5-15(10)21-9-16(20)18-12-3-4-13(18)8-14(19)7-12/h2,5-6,12-14,19H,3-4,7-9H2,1H3
InChIKeyILKDTEBABWTUKR-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.54
Rot. Bonds3

About 2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone (PubChem CID 63764706) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
PubChem CID63764706
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C16H20ClNO3/c1-10-6-11(17)2-5-15(10)21-9-16(20)18-12-3-4-13(18)8-14(19)7-12/h2,5-6,12-14,19H,3-4,7-9H2,1H3
InChIKeyILKDTEBABWTUKR-UHFFFAOYSA-N
XLogP2.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63762229
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
2-(4-chloro-2-methylphenoxy)-1-[(1R,5S)-3,3-dioxo-3λ6-thia-2-azabicyclo[3.2.1]octan-2-yl]ethanone
CID 167978667
2-(4-chloro-2-methylphenoxy)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 897056
2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone
CID 162632522
2-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63763604
2-(4-chloro-2-methylphenoxy)-1-cyclopropylethanone
CID 63906456
2-(4-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559678
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
3-[2-(4-chloro-2-methylphenoxy)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792680
1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63032157

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone (CID 63764706) is 2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone is Cc1cc(Cl)ccc1OCC(=O)N1C2CCC1CC(O)C2.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The InChIKey is ILKDTEBABWTUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-10-6-11(17)2-5-15(10)21-9-16(20)18-12-3-4-13(18)8-14(19)7-12/h2,5-6,12-14,19H,3-4,7-9H2,1H3.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone has a molecular weight of 309.79 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone is sourced from PubChem (CID 63764706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).