(2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one

C16H22FNO3S — CID 95860958

IUPAC(2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](O)C(=O)N1CCC(Oc2cccc(F)c2)CC1
InChIInChI=1S/C16H22FNO3S/c1-22-10-7-15(19)16(20)18-8-5-13(6-9-18)21-14-4-2-3-12(17)11-14/h2-4,11,13,15,19H,5-10H2,1H3/t15-/m0/s1
InChIKeyOUHPJLFLABCYAA-HNNXBMFYSA-N
MW327.42 g/mol
LogP2.31
Rot. Bonds6

About (2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one

(2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one (PubChem CID 95860958) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is (2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one
PubChem CID95860958
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name(2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](O)C(=O)N1CCC(Oc2cccc(F)c2)CC1
InChIInChI=1S/C16H22FNO3S/c1-22-10-7-15(19)16(20)18-8-5-13(6-9-18)21-14-4-2-3-12(17)11-14/h2-4,11,13,15,19H,5-10H2,1H3/t15-/m0/s1
InChIKeyOUHPJLFLABCYAA-HNNXBMFYSA-N
XLogP2.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 61177928
2-methylpropyl 4-(3-fluorophenoxy)piperidine-1-carboxylate
CID 68837389
methyl N-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]carbamate
CID 70728293
2-amino-1-[4-(3-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 154895868
2-[4-(3-fluorophenoxy)piperidin-1-yl]butanoic acid
CID 138037841
3-(benzimidazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-methylpropan-1-one
CID 46968504
(5S)-5-[3-[4-(3-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 51592543
2-(5-amino-3-methylpyrazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone
CID 91830744
(2R)-2-hydroxy-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
CID 70722941
1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-[(3R)-oxan-3-yl]ethanone
CID 125165130
3-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 46972537
[4-(3-fluorophenoxy)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95811364

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one (CID 95860958) is (2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one is CSCC[C@H](O)C(=O)N1CCC(Oc2cccc(F)c2)CC1.
What is the InChIKey of (2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one?
The InChIKey is OUHPJLFLABCYAA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-22-10-7-15(19)16(20)18-8-5-13(6-9-18)21-14-4-2-3-12(17)11-14/h2-4,11,13,15,19H,5-10H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one?
(2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one has a molecular weight of 327.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-fluorophenoxy)piperidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 95860958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).