2,2-dimethyl-1-[4-(2-methylprop-2-enylperoxy)piperidin-1-yl]butan-1-one

C15H27NO3 — CID 58716007

IUPAC2,2-dimethyl-1-[4-(2-methylprop-2-enylperoxy)piperidin-1-yl]butan-1-one
SMILESC=C(C)COOC1CCN(C(=O)C(C)(C)CC)CC1
InChIInChI=1S/C15H27NO3/c1-6-15(4,5)14(17)16-9-7-13(8-10-16)19-18-11-12(2)3/h13H,2,6-11H2,1,3-5H3
InChIKeyXWIPEHBFHLDKNP-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.94
Rot. Bonds6

About 2,2-dimethyl-1-[4-(2-methylprop-2-enylperoxy)piperidin-1-yl]butan-1-one

2,2-dimethyl-1-[4-(2-methylprop-2-enylperoxy)piperidin-1-yl]butan-1-one (PubChem CID 58716007) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-(2-methylprop-2-enylperoxy)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-(2-methylprop-2-enylperoxy)piperidin-1-yl]butan-1-one
PubChem CID58716007
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name2,2-dimethyl-1-[4-(2-methylprop-2-enylperoxy)piperidin-1-yl]butan-1-one
SMILESC=C(C)COOC1CCN(C(=O)C(C)(C)CC)CC1
InChIInChI=1S/C15H27NO3/c1-6-15(4,5)14(17)16-9-7-13(8-10-16)19-18-11-12(2)3/h13H,2,6-11H2,1,3-5H3
InChIKeyXWIPEHBFHLDKNP-UHFFFAOYSA-N
XLogP2.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-1-[4-(2-methylprop-2-enylperoxy)piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

1-(2,2-dimethylbutanoyl)piperidine-4-carbonitrile
CID 62897348
tert-butyl 4-(2-methylprop-2-enoxy)piperidine-1-carboxylate
CID 129278353
2,2-dimethyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 44616106
1-(azepan-1-yl)-2,2-dimethylbutan-1-one
CID 4631423
2,2-dimethyl-1-(3-methylazetidin-1-yl)butan-1-one
CID 127012089
2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate
CID 20815860
1-[3-(bromomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 80666826
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 114801077
1-[(3R)-3-aminopiperidin-1-yl]-2,2-dimethylbutan-1-one
CID 94547731
1-(3-hydroxypiperidin-1-yl)-2,2-dimethylbutan-1-one
CID 62677876
3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821841
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2,2-dimethylbutan-1-one
CID 59945538

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-(2-methylprop-2-enylperoxy)piperidin-1-yl]butan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-(2-methylprop-2-enylperoxy)piperidin-1-yl]butan-1-one (CID 58716007) is 2,2-dimethyl-1-[4-(2-methylprop-2-enylperoxy)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-(2-methylprop-2-enylperoxy)piperidin-1-yl]butan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-(2-methylprop-2-enylperoxy)piperidin-1-yl]butan-1-one is C=C(C)COOC1CCN(C(=O)C(C)(C)CC)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-(2-methylprop-2-enylperoxy)piperidin-1-yl]butan-1-one?
The InChIKey is XWIPEHBFHLDKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-6-15(4,5)14(17)16-9-7-13(8-10-16)19-18-11-12(2)3/h13H,2,6-11H2,1,3-5H3.
What are the key properties of 2,2-dimethyl-1-[4-(2-methylprop-2-enylperoxy)piperidin-1-yl]butan-1-one?
2,2-dimethyl-1-[4-(2-methylprop-2-enylperoxy)piperidin-1-yl]butan-1-one has a molecular weight of 269.38 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-(2-methylprop-2-enylperoxy)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 58716007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).