(3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one

C16H20FNO2 — CID 125450551

IUPAC(3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one
SMILESCc1ccc(F)cc1N1CCC[C@@H](C(=O)C(C)C)C1=O
InChIInChI=1S/C16H20FNO2/c1-10(2)15(19)13-5-4-8-18(16(13)20)14-9-12(17)7-6-11(14)3/h6-7,9-10,13H,4-5,8H2,1-3H3/t13-/m0/s1
InChIKeyOIWWBWAIQFPCMB-ZDUSSCGKSA-N
MW277.34 g/mol
LogP3.10
Rot. Bonds3

About (3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one

(3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one (PubChem CID 125450551) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is (3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one
PubChem CID125450551
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name(3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one
SMILESCc1ccc(F)cc1N1CCC[C@@H](C(=O)C(C)C)C1=O
InChIInChI=1S/C16H20FNO2/c1-10(2)15(19)13-5-4-8-18(16(13)20)14-9-12(17)7-6-11(14)3/h6-7,9-10,13H,4-5,8H2,1-3H3/t13-/m0/s1
InChIKeyOIWWBWAIQFPCMB-ZDUSSCGKSA-N
XLogP3.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(2-bromo-4-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one
CID 125450895
(3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one
CID 125451046
(3S)-1-(2-chloro-3-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one
CID 125450772
3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449544
(3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one
CID 125449935
1-(5-fluoro-2-methylphenyl)-1,3-diazinan-2-one
CID 115370846
(3S)-3-amino-1-(4-fluoro-2-methylphenyl)piperidin-2-one
CID 95240490
2-(5-fluoro-2-methylphenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79916215
(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one
CID 125450927
N-butan-2-yl-1-(5-chloro-2-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 46744134
(3R)-1-(5-bromo-2-methylphenyl)-N-[(2-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 92991416
(3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one
CID 125449964

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one?
The IUPAC name of (3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one (CID 125450551) is (3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one.
What is the SMILES notation for (3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one?
The canonical SMILES for (3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one is Cc1ccc(F)cc1N1CCC[C@@H](C(=O)C(C)C)C1=O.
What is the InChIKey of (3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one?
The InChIKey is OIWWBWAIQFPCMB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-10(2)15(19)13-5-4-8-18(16(13)20)14-9-12(17)7-6-11(14)3/h6-7,9-10,13H,4-5,8H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one?
(3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one has a molecular weight of 277.34 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one is sourced from PubChem (CID 125450551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).