(2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one

C17H23NO2 — CID 124822959

IUPAC(2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1[C@H]2CCC[C@H]1COC2)c1ccccc1
InChIInChI=1S/C17H23NO2/c1-2-16(13-7-4-3-5-8-13)17(19)18-14-9-6-10-15(18)12-20-11-14/h3-5,7-8,14-16H,2,6,9-12H2,1H3/t14-,15-,16-/m0/s1
InChIKeyZNXPIKGYNSQCCI-JYJNAYRXSA-N
MW273.38 g/mol
LogP2.96
Rot. Bonds3

About (2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one

(2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one (PubChem CID 124822959) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one
PubChem CID124822959
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1[C@H]2CCC[C@H]1COC2)c1ccccc1
InChIInChI=1S/C17H23NO2/c1-2-16(13-7-4-3-5-8-13)17(19)18-14-9-6-10-15(18)12-20-11-14/h3-5,7-8,14-16H,2,6,9-12H2,1H3/t14-,15-,16-/m0/s1
InChIKeyZNXPIKGYNSQCCI-JYJNAYRXSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one with MolForge

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Related Compounds

1-(2,6-dimethylpiperidin-1-yl)-2-phenylbutan-1-one
CID 5143900
(2S)-1-[(1R,5R)-3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-phenylbutan-1-one
CID 98193939
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
1-(oxan-3-yl)-2-phenylbutan-1-one
CID 107138534
1-(4-cyclopropylidenepiperidin-1-yl)-2-phenylbutan-1-one
CID 121186844
1-(3-aminoazetidin-1-yl)-2-phenylbutan-1-one
CID 63753267
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
3-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 124850656
(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525
1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one
CID 6467944
N-methyl-1-(2-phenylbutanoyl)piperidine-4-carboxamide
CID 43064111
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 80667782

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one (CID 124822959) is (2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1[C@H]2CCC[C@H]1COC2)c1ccccc1.
What is the InChIKey of (2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one?
The InChIKey is ZNXPIKGYNSQCCI-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-16(13-7-4-3-5-8-13)17(19)18-14-9-6-10-15(18)12-20-11-14/h3-5,7-8,14-16H,2,6,9-12H2,1H3/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one?
(2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one has a molecular weight of 273.38 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S,5S)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 124822959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).