(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one

C15H18BrNO2 — CID 125450927

IUPAC(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one
SMILESCCC(=O)[C@H]1CCCN(c2ccc(Br)cc2C)C1=O
InChIInChI=1S/C15H18BrNO2/c1-3-14(18)12-5-4-8-17(15(12)19)13-7-6-11(16)9-10(13)2/h6-7,9,12H,3-5,8H2,1-2H3/t12-/m1/s1
InChIKeyXBPUJNFHXRCXQS-GFCCVEGCSA-N
MW324.22 g/mol
LogP3.48
Rot. Bonds3

About (3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one

(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one (PubChem CID 125450927) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is (3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one
PubChem CID125450927
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one
SMILESCCC(=O)[C@H]1CCCN(c2ccc(Br)cc2C)C1=O
InChIInChI=1S/C15H18BrNO2/c1-3-14(18)12-5-4-8-17(15(12)19)13-7-6-11(16)9-10(13)2/h6-7,9,12H,3-5,8H2,1-2H3/t12-/m1/s1
InChIKeyXBPUJNFHXRCXQS-GFCCVEGCSA-N
XLogP3.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.48
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-bromophenyl)-3-propanoylpiperidin-2-one
CID 125449248
(3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one
CID 125449935
(3S)-1-(2-ethylphenyl)-3-propanoylpiperidin-2-one
CID 125450755
(3S)-1-(4-bromo-2-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
CID 92991155
3-[(3S)-1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl]-3-oxopropanenitrile
CID 125449544
(3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one
CID 125450742
(3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one
CID 125450220
(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
1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64962609
(3S)-1-(5-bromo-2-fluorophenyl)-3-(2-methylpropanoyl)piperidin-2-one
CID 125451046
ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate
CID 167483271

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one?
The IUPAC name of (3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one (CID 125450927) is (3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one.
What is the SMILES notation for (3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one?
The canonical SMILES for (3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one is CCC(=O)[C@H]1CCCN(c2ccc(Br)cc2C)C1=O.
What is the InChIKey of (3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one?
The InChIKey is XBPUJNFHXRCXQS-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-3-14(18)12-5-4-8-17(15(12)19)13-7-6-11(16)9-10(13)2/h6-7,9,12H,3-5,8H2,1-2H3/t12-/m1/s1.
What are the key properties of (3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one?
(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one has a molecular weight of 324.22 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one is sourced from PubChem (CID 125450927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).