(3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one

C15H18FNO2 — CID 125449935

IUPAC(3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one
SMILESCCC(=O)[C@@H]1CCCN(c2cccc(C)c2F)C1=O
InChIInChI=1S/C15H18FNO2/c1-3-13(18)11-7-5-9-17(15(11)19)12-8-4-6-10(2)14(12)16/h4,6,8,11H,3,5,7,9H2,1-2H3/t11-/m0/s1
InChIKeyJICXAHGVJVDDOM-NSHDSACASA-N
MW263.31 g/mol
LogP2.86
Rot. Bonds3

About (3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one

(3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one (PubChem CID 125449935) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is (3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one
PubChem CID125449935
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name(3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one
SMILESCCC(=O)[C@@H]1CCCN(c2cccc(C)c2F)C1=O
InChIInChI=1S/C15H18FNO2/c1-3-13(18)11-7-5-9-17(15(11)19)12-8-4-6-10(2)14(12)16/h4,6,8,11H,3,5,7,9H2,1-2H3/t11-/m0/s1
InChIKeyJICXAHGVJVDDOM-NSHDSACASA-N
XLogP2.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.86
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-ethylphenyl)-3-propanoylpiperidin-2-one
CID 125450755
(3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one
CID 125449248
(3S)-1-(2-methoxyphenyl)-3-propanoylpiperidin-2-one
CID 125450904
(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one
CID 125450927
(3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one
CID 125450220
3-[(3S)-1-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449452
(3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one
CID 125450742
(3R)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one
CID 125449964
(3S)-3-propanoyl-1-(2,4,6-trifluorophenyl)piperidin-2-one
CID 125449969
3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449544
3-[(3R)-1-(2-chloro-3-fluorophenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449953
(3S)-1-(5-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one
CID 125450551

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one?
The IUPAC name of (3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one (CID 125449935) is (3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one.
What is the SMILES notation for (3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one?
The canonical SMILES for (3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one is CCC(=O)[C@@H]1CCCN(c2cccc(C)c2F)C1=O.
What is the InChIKey of (3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one?
The InChIKey is JICXAHGVJVDDOM-NSHDSACASA-N. The full InChI is InChI=1S/C15H18FNO2/c1-3-13(18)11-7-5-9-17(15(11)19)12-8-4-6-10(2)14(12)16/h4,6,8,11H,3,5,7,9H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one?
(3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one has a molecular weight of 263.31 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one is sourced from PubChem (CID 125449935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).