(3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one

C14H16BrNO2 — CID 125449248

IUPAC(3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one
SMILESCCC(=O)[C@@H]1CCCN(c2ccccc2Br)C1=O
InChIInChI=1S/C14H16BrNO2/c1-2-13(17)10-6-5-9-16(14(10)18)12-8-4-3-7-11(12)15/h3-4,7-8,10H,2,5-6,9H2,1H3/t10-/m0/s1
InChIKeyAMINMBAYUDGAHP-JTQLQIEISA-N
MW310.19 g/mol
LogP3.17
Rot. Bonds3

About (3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one

(3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one (PubChem CID 125449248) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is (3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one
PubChem CID125449248
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name(3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one
SMILESCCC(=O)[C@@H]1CCCN(c2ccccc2Br)C1=O
InChIInChI=1S/C14H16BrNO2/c1-2-13(17)10-6-5-9-16(14(10)18)12-8-4-3-7-11(12)15/h3-4,7-8,10H,2,5-6,9H2,1H3/t10-/m0/s1
InChIKeyAMINMBAYUDGAHP-JTQLQIEISA-N
XLogP3.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.17
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-methoxyphenyl)-3-propanoylpiperidin-2-one
CID 125450904
(3S)-1-(2-bromo-6-fluorophenyl)-3-propanoylpiperidin-2-one
CID 125450220
(3S)-1-(2-fluoro-3-methylphenyl)-3-propanoylpiperidin-2-one
CID 125449935
(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one
CID 125450927
(3S)-1-(2-bromophenyl)-3-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 94010469
(3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one
CID 125450742
1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355870
2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-cyclopropylamino]acetic acid
CID 124703151
(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
N-[1-(aminomethyl)cyclopentyl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119567791

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one?
The IUPAC name of (3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one (CID 125449248) is (3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one.
What is the SMILES notation for (3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one?
The canonical SMILES for (3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one is CCC(=O)[C@@H]1CCCN(c2ccccc2Br)C1=O.
What is the InChIKey of (3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one?
The InChIKey is AMINMBAYUDGAHP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-2-13(17)10-6-5-9-16(14(10)18)12-8-4-3-7-11(12)15/h3-4,7-8,10H,2,5-6,9H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one?
(3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one has a molecular weight of 310.19 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one is sourced from PubChem (CID 125449248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).