(3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one

C15H17BrFNO2 — CID 125451046

IUPAC(3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one
SMILESCC(C)C(=O)[C@@H]1CCCN(c2cc(Br)ccc2F)C1=O
InChIInChI=1S/C15H17BrFNO2/c1-9(2)14(19)11-4-3-7-18(15(11)20)13-8-10(16)5-6-12(13)17/h5-6,8-9,11H,3-4,7H2,1-2H3/t11-/m0/s1
InChIKeyZVBYUCNQZHTLOW-NSHDSACASA-N
MW342.21 g/mol
LogP3.56
Rot. Bonds3

About (3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one

(3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one (PubChem CID 125451046) has the molecular formula C15H17BrFNO2 and a molecular weight of 342.21 g/mol. Its IUPAC name is (3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one
PubChem CID125451046
Molecular FormulaC15H17BrFNO2
Molecular Weight342.21 g/mol
Exact Mass341.04
IUPAC Name(3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one
SMILESCC(C)C(=O)[C@@H]1CCCN(c2cc(Br)ccc2F)C1=O
InChIInChI=1S/C15H17BrFNO2/c1-9(2)14(19)11-4-3-7-18(15(11)20)13-8-10(16)5-6-12(13)17/h5-6,8-9,11H,3-4,7H2,1-2H3/t11-/m0/s1
InChIKeyZVBYUCNQZHTLOW-NSHDSACASA-N
XLogP3.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.56
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-fluoro-2-methylphenyl)-3-(2-methylpropanoyl)piperidin-2-one
CID 125450551
(3S)-1-(2-chloro-3-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one
CID 125450772
(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one
CID 125450927
(3R)-1-(5-bromo-2-methylphenyl)-N-[(2-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 92991416
2-(5-bromo-2-fluorophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79917505
(5-bromo-2-fluorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 113241723
1-(4-bromo-2,5-difluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one
CID 107608068
[(3S)-1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-tert-butylcarbamic acid
CID 90774992
1-(5-bromo-2-fluorophenyl)-3-propylpiperazine-2,5-dione
CID 64961022
ethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 46159279
(3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one
CID 125449248

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one?
The IUPAC name of (3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one (CID 125451046) is (3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one.
What is the SMILES notation for (3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one?
The canonical SMILES for (3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one is CC(C)C(=O)[C@@H]1CCCN(c2cc(Br)ccc2F)C1=O.
What is the InChIKey of (3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one?
The InChIKey is ZVBYUCNQZHTLOW-NSHDSACASA-N. The full InChI is InChI=1S/C15H17BrFNO2/c1-9(2)14(19)11-4-3-7-18(15(11)20)13-8-10(16)5-6-12(13)17/h5-6,8-9,11H,3-4,7H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one?
(3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one has a molecular weight of 342.21 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one is sourced from PubChem (CID 125451046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).