(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one

C17H24FNO2 — CID 92646146

IUPAC(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one
SMILESCC[C@H](Oc1ccc(F)cc1)C(=O)N1CCCC(C)(C)C1
InChIInChI=1S/C17H24FNO2/c1-4-15(21-14-8-6-13(18)7-9-14)16(20)19-11-5-10-17(2,3)12-19/h6-9,15H,4-5,10-12H2,1-3H3/t15-/m0/s1
InChIKeyQOYXEMLDLNEWCL-HNNXBMFYSA-N
MW293.38 g/mol
LogP3.63
Rot. Bonds4

About (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one

(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one (PubChem CID 92646146) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one
PubChem CID92646146
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Name(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one
SMILESCC[C@H](Oc1ccc(F)cc1)C(=O)N1CCCC(C)(C)C1
InChIInChI=1S/C17H24FNO2/c1-4-15(21-14-8-6-13(18)7-9-14)16(20)19-11-5-10-17(2,3)12-19/h6-9,15H,4-5,10-12H2,1-3H3/t15-/m0/s1
InChIKeyQOYXEMLDLNEWCL-HNNXBMFYSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one
CID 28571684
(2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one
CID 28579047
ethyl 4-[2-(4-fluorophenoxy)butanoyl]piperazine-1-carboxylate
CID 43875370
4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde
CID 93487859
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 99958556
(2R)-1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 30390452
2-(4-chlorophenoxy)-1-piperidin-1-ylbutan-1-one
CID 53286449
(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 28567351
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
(2R)-2-(4-fluorophenoxy)butanoyl chloride
CID 51980396
(2S)-2-(4-fluorophenoxy)butanoate
CID 7269182
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
CID 120808959

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one?
The IUPAC name of (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one (CID 92646146) is (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one.
What is the SMILES notation for (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one?
The canonical SMILES for (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one is CC[C@H](Oc1ccc(F)cc1)C(=O)N1CCCC(C)(C)C1.
What is the InChIKey of (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one?
The InChIKey is QOYXEMLDLNEWCL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-4-15(21-14-8-6-13(18)7-9-14)16(20)19-11-5-10-17(2,3)12-19/h6-9,15H,4-5,10-12H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one?
(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one has a molecular weight of 293.38 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one is sourced from PubChem (CID 92646146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).