(2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one

C16H22FNO2 — CID 28579047

IUPAC(2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one
SMILESCC[C@H](Oc1ccc(F)cc1)C(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C16H22FNO2/c1-3-15(20-14-8-6-13(17)7-9-14)16(19)18-10-4-5-12(2)11-18/h6-9,12,15H,3-5,10-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyZRJWZLGGNHYRQY-WFASDCNBSA-N
MW279.36 g/mol
LogP3.24
Rot. Bonds4

About (2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one

(2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one (PubChem CID 28579047) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one
PubChem CID28579047
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name(2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one
SMILESCC[C@H](Oc1ccc(F)cc1)C(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C16H22FNO2/c1-3-15(20-14-8-6-13(17)7-9-14)16(19)18-10-4-5-12(2)11-18/h6-9,12,15H,3-5,10-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyZRJWZLGGNHYRQY-WFASDCNBSA-N
XLogP3.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 92646146
ethyl 4-[2-(4-fluorophenoxy)butanoyl]piperazine-1-carboxylate
CID 43875370
4-[(2R)-2-(4-fluorophenoxy)butanoyl]piperazine-1-carbaldehyde
CID 93487859
(2R)-2-(2,5-dimethylphenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one
CID 92676689
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 28567351
1-(3,5-dimethylpiperidin-1-yl)-2-phenoxybutan-1-one
CID 2930941
(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
(3R)-1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 51518733
N'-[2-(4-fluorophenoxy)propyl]-3-methylpiperidine-1-carboximidamide
CID 111820282

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one (CID 28579047) is (2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one is CC[C@H](Oc1ccc(F)cc1)C(=O)N1CCC[C@H](C)C1.
What is the InChIKey of (2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one?
The InChIKey is ZRJWZLGGNHYRQY-WFASDCNBSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-3-15(20-14-8-6-13(17)7-9-14)16(19)18-10-4-5-12(2)11-18/h6-9,12,15H,3-5,10-11H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one?
(2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one has a molecular weight of 279.36 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]butan-1-one is sourced from PubChem (CID 28579047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).