2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone

C16H20ClNO3 — CID 162632522

IUPAC2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1[C@@H]2CCC[C@H]1CC(O)C2
InChIInChI=1S/C16H20ClNO3/c17-11-4-6-15(7-5-11)21-10-16(20)18-12-2-1-3-13(18)9-14(19)8-12/h4-7,12-14,19H,1-3,8-10H2/t12-,13+,14?
InChIKeyVVMRFACGIUESRP-PBWFPOADSA-N
MW309.79 g/mol
LogP2.62
Rot. Bonds3

About 2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone

2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone (PubChem CID 162632522) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone
PubChem CID162632522
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1[C@@H]2CCC[C@H]1CC(O)C2
InChIInChI=1S/C16H20ClNO3/c17-11-4-6-15(7-5-11)21-10-16(20)18-12-2-1-3-13(18)9-14(19)8-12/h4-7,12-14,19H,1-3,8-10H2/t12-,13+,14?
InChIKeyVVMRFACGIUESRP-PBWFPOADSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone with MolForge

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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-(3,5-dimethylphenoxy)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63763604
2-(4-chlorophenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868491
2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 67916756
2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid
CID 2881105
1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde
CID 82023446
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 119934376
1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 122255260
2-(4-chlorophenoxy)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186881
2-(4-chlorophenoxy)-N-cycloheptyl-N-methylacetamide
CID 55468954
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
1-[2-(4-chlorophenoxy)acetyl]azepane-2-carboxylic acid
CID 64559752

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone (CID 162632522) is 2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1[C@@H]2CCC[C@H]1CC(O)C2.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone?
The InChIKey is VVMRFACGIUESRP-PBWFPOADSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-11-4-6-15(7-5-11)21-10-16(20)18-12-2-1-3-13(18)9-14(19)8-12/h4-7,12-14,19H,1-3,8-10H2/t12-,13+,14?.
What are the key properties of 2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone?
2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone has a molecular weight of 309.79 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[(1S,5R)-3-hydroxy-9-azabicyclo[3.3.1]nonan-9-yl]ethanone is sourced from PubChem (CID 162632522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).