3-bromo-1-(4,4-dimethylpentan-2-yl)piperidin-2-one

C12H22BrNO — CID 131207467

IUPAC3-bromo-1-(4,4-dimethylpentan-2-yl)piperidin-2-one
SMILESCC(CC(C)(C)C)N1CCCC(Br)C1=O
InChIInChI=1S/C12H22BrNO/c1-9(8-12(2,3)4)14-7-5-6-10(13)11(14)15/h9-10H,5-8H2,1-4H3
InChIKeyLMVAKBAPKWGCBI-UHFFFAOYSA-N
MW276.22 g/mol
LogP3.20
Rot. Bonds2

About 3-bromo-1-(4,4-dimethylpentan-2-yl)piperidin-2-one

3-bromo-1-(4,4-dimethylpentan-2-yl)piperidin-2-one (PubChem CID 131207467) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is 3-bromo-1-(4,4-dimethylpentan-2-yl)piperidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(4,4-dimethylpentan-2-yl)piperidin-2-one
PubChem CID131207467
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC Name3-bromo-1-(4,4-dimethylpentan-2-yl)piperidin-2-one
SMILESCC(CC(C)(C)C)N1CCCC(Br)C1=O
InChIInChI=1S/C12H22BrNO/c1-9(8-12(2,3)4)14-7-5-6-10(13)11(14)15/h9-10H,5-8H2,1-4H3
InChIKeyLMVAKBAPKWGCBI-UHFFFAOYSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-bromo-1-propan-2-ylpiperidin-2-one
CID 95354937
3-(3-bromo-2-oxopiperidin-1-yl)-N-methylbutanamide
CID 130647438
3-bromo-1-[(2R)-1-hydroxy-3-methylbutan-2-yl]piperidin-2-one
CID 79266958
3-bromo-1-(1-cyclopropylpropyl)piperidin-2-one
CID 130729607
3-bromo-1-(4-hydroxybutan-2-yl)pyrrolidin-2-one
CID 83180918
3-bromo-1-[1-(dimethylamino)propan-2-yl]pyrrolidin-2-one
CID 82949971
3-bromo-1-(1-morpholin-4-ylpropan-2-yl)pyrrolidin-2-one
CID 63788236
3-bromo-1-hex-1-yn-3-ylpiperidin-2-one
CID 106223844
1-(4,4-dimethylpentan-2-yl)piperidin-2-imine
CID 131021011
2-(3-bromo-2-oxopiperidin-1-yl)-N-tert-butylacetamide
CID 115357264
tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate
CID 86276594
3-bromo-1-(2,2,3,3-tetrafluoropropyl)piperidin-2-one
CID 106292732

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4,4-dimethylpentan-2-yl)piperidin-2-one?
The IUPAC name of 3-bromo-1-(4,4-dimethylpentan-2-yl)piperidin-2-one (CID 131207467) is 3-bromo-1-(4,4-dimethylpentan-2-yl)piperidin-2-one.
What is the SMILES notation for 3-bromo-1-(4,4-dimethylpentan-2-yl)piperidin-2-one?
The canonical SMILES for 3-bromo-1-(4,4-dimethylpentan-2-yl)piperidin-2-one is CC(CC(C)(C)C)N1CCCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-(4,4-dimethylpentan-2-yl)piperidin-2-one?
The InChIKey is LMVAKBAPKWGCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c1-9(8-12(2,3)4)14-7-5-6-10(13)11(14)15/h9-10H,5-8H2,1-4H3.
What are the key properties of 3-bromo-1-(4,4-dimethylpentan-2-yl)piperidin-2-one?
3-bromo-1-(4,4-dimethylpentan-2-yl)piperidin-2-one has a molecular weight of 276.22 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4,4-dimethylpentan-2-yl)piperidin-2-one is sourced from PubChem (CID 131207467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).