9-[2-(4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonan-3-one

C17H21NO3 — CID 134792842

IUPAC9-[2-(4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESCOc1ccc(CC(=O)N2C3CCCC2CC(=O)C3)cc1
InChIInChI=1S/C17H21NO3/c1-21-16-7-5-12(6-8-16)9-17(20)18-13-3-2-4-14(18)11-15(19)10-13/h5-8,13-14H,2-4,9-11H2,1H3
InChIKeyYBASCNSCLGKECI-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.35
Rot. Bonds3

About 9-[2-(4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonan-3-one

9-[2-(4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 134792842) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 9-[2-(4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-[2-(4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID134792842
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name9-[2-(4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESCOc1ccc(CC(=O)N2C3CCCC2CC(=O)C3)cc1
InChIInChI=1S/C17H21NO3/c1-21-16-7-5-12(6-8-16)9-17(20)18-13-3-2-4-14(18)11-15(19)10-13/h5-8,13-14H,2-4,9-11H2,1H3
InChIKeyYBASCNSCLGKECI-UHFFFAOYSA-N
XLogP2.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methoxyphenyl)ethanone
CID 61234245
9-(4-methoxybenzoyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 134795364
1-(3,5-dimethylmorpholin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 110292319
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 57442725
1-[4-(dimethylamino)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110866811
2-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 668771
1-[3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-methoxyphenyl)ethanone
CID 16670055
2-(4-methoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 176781017
1-(3-hydroxyazetidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 63106560
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110364752
1-(4-ethylpiperidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 67585408

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-[2-(4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonan-3-one (CID 134792842) is 9-[2-(4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-[2-(4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-[2-(4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonan-3-one is COc1ccc(CC(=O)N2C3CCCC2CC(=O)C3)cc1.
What is the InChIKey of 9-[2-(4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is YBASCNSCLGKECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-21-16-7-5-12(6-8-16)9-17(20)18-13-3-2-4-14(18)11-15(19)10-13/h5-8,13-14H,2-4,9-11H2,1H3.
What are the key properties of 9-[2-(4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonan-3-one?
9-[2-(4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 287.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(4-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 134792842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).