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

C16H20ClNO3 — CID 162632522

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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