(3S)-3-bromo-1-propan-2-ylpiperidin-2-one

C8H14BrNO — CID 95354937

IUPAC(3S)-3-bromo-1-propan-2-ylpiperidin-2-one
SMILESCC(C)N1CCC[C@H](Br)C1=O
InChIInChI=1S/C8H14BrNO/c1-6(2)10-5-3-4-7(9)8(10)11/h6-7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyRMFDATHXIXMZDO-ZETCQYMHSA-N
MW220.11 g/mol
LogP1.78
Rot. Bonds1

About (3S)-3-bromo-1-propan-2-ylpiperidin-2-one

(3S)-3-bromo-1-propan-2-ylpiperidin-2-one (PubChem CID 95354937) has the molecular formula C8H14BrNO and a molecular weight of 220.11 g/mol. Its IUPAC name is (3S)-3-bromo-1-propan-2-ylpiperidin-2-one.

Molecular Properties

Compound Name(3S)-3-bromo-1-propan-2-ylpiperidin-2-one
PubChem CID95354937
Molecular FormulaC8H14BrNO
Molecular Weight220.11 g/mol
Exact Mass219.03
IUPAC Name(3S)-3-bromo-1-propan-2-ylpiperidin-2-one
SMILESCC(C)N1CCC[C@H](Br)C1=O
InChIInChI=1S/C8H14BrNO/c1-6(2)10-5-3-4-7(9)8(10)11/h6-7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyRMFDATHXIXMZDO-ZETCQYMHSA-N
XLogP1.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.11
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3S)-3-bromo-1-propan-2-ylpiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]piperidin-2-one
CID 79266958
3-bromo-1-(4,4-dimethylpentan-2-yl)piperidin-2-one
CID 131207467
(3S)-3-methyl-1-propan-2-ylpiperidin-2-one
CID 129101270
3-bromo-1-(1-cyclopropylpropyl)piperidin-2-one
CID 130729607
3-(3-bromo-2-oxopiperidin-1-yl)-N-methylbutanamide
CID 130647438
1-propan-2-yl-3-(trifluoromethyl)piperidin-2-one
CID 171845896
3-bromo-1-hex-1-yn-3-ylpiperidin-2-one
CID 106223844
3-amino-1-propan-2-ylazepan-2-one
CID 45096497
3-(methylamino)-1-propan-2-ylazepan-2-one
CID 22984869
1-propan-2-yl-3-(propan-2-yloxymethyl)pyrrolidin-2-one
CID 67806115
3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one
CID 83180918
3-fluoro-1-propan-2-ylpyrrolidin-2-one
CID 45088052

Frequently Asked Questions

What is the IUPAC name of (3S)-3-bromo-1-propan-2-ylpiperidin-2-one?
The IUPAC name of (3S)-3-bromo-1-propan-2-ylpiperidin-2-one (CID 95354937) is (3S)-3-bromo-1-propan-2-ylpiperidin-2-one.
What is the SMILES notation for (3S)-3-bromo-1-propan-2-ylpiperidin-2-one?
The canonical SMILES for (3S)-3-bromo-1-propan-2-ylpiperidin-2-one is CC(C)N1CCC[C@H](Br)C1=O.
What is the InChIKey of (3S)-3-bromo-1-propan-2-ylpiperidin-2-one?
The InChIKey is RMFDATHXIXMZDO-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14BrNO/c1-6(2)10-5-3-4-7(9)8(10)11/h6-7H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of (3S)-3-bromo-1-propan-2-ylpiperidin-2-one?
(3S)-3-bromo-1-propan-2-ylpiperidin-2-one has a molecular weight of 220.11 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-bromo-1-propan-2-ylpiperidin-2-one is sourced from PubChem (CID 95354937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).