(3R)-3-(2-imino-3-methylbut-3-enyl)piperidin-2-one;propane

C13H24N2O — CID 178160170

IUPAC(3R)-3-(2-imino-3-methylbut-3-enyl)piperidin-2-one;propane
SMILESCCC.[H]/N=C(/C[C@H]1CCCNC1=O)C(=C)C
InChIInChI=1S/C10H16N2O.C3H8/c1-7(2)9(11)6-8-4-3-5-12-10(8)13;1-3-2/h8,11H,1,3-6H2,2H3,(H,12,13);3H2,1-2H3/b11-9-;/t8-;/m1./s1
InChIKeyPXPPNOKQGXIUMC-LAJCJTAPSA-N
MW224.35 g/mol
LogP2.91
Rot. Bonds3

About (3R)-3-(2-imino-3-methylbut-3-enyl)piperidin-2-one;propane

(3R)-3-(2-imino-3-methylbut-3-enyl)piperidin-2-one;propane (PubChem CID 178160170) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is (3R)-3-(2-imino-3-methylbut-3-enyl)piperidin-2-one;propane.

Molecular Properties

Compound Name(3R)-3-(2-imino-3-methylbut-3-enyl)piperidin-2-one;propane
PubChem CID178160170
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name(3R)-3-(2-imino-3-methylbut-3-enyl)piperidin-2-one;propane
SMILESCCC.[H]/N=C(/C[C@H]1CCCNC1=O)C(=C)C
InChIInChI=1S/C10H16N2O.C3H8/c1-7(2)9(11)6-8-4-3-5-12-10(8)13;1-3-2/h8,11H,1,3-6H2,2H3,(H,12,13);3H2,1-2H3/b11-9-;/t8-;/m1./s1
InChIKeyPXPPNOKQGXIUMC-LAJCJTAPSA-N
XLogP2.91
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylbut-3-enyl)azepan-2-one
CID 114477837
3-(2-ethyl-2-hydroxybutyl)piperidin-2-one
CID 114497694
3-(2-methylprop-2-enylamino)piperidin-2-one
CID 62331735
(3S)-3-(methoxymethyl)piperidin-2-one
CID 54226516
3-[(dimethylamino)methyl]piperidin-2-one
CID 152616281
(3R)-3-[2-(4-methylphenyl)-2-oxoethyl]piperidin-2-one
CID 159856465
3-dodecylpiperidin-2-one
CID 67992079
acetylene;ethane;3-(2-iminopropyl)piperidin-2-one;5-methyl-1-(2-methyl-1H-imidazol-5-yl)heptan-1-amine
CID 178159696
3-but-2-ynylpiperidin-2-one
CID 104679069
3,3-dimethylbutan-2-one;3-(2,2-dimethylpropyl)piperidin-2-one;3-(2,2-dimethylpropyl)pyrrolidin-2-one
CID 162064096
cis-(3R,10R)-3,11-diethyl-10-hydroxy-azacyclotetradecan-2-one
CID 165353092
3-(cyclohexylmethyl)piperidin-2-one
CID 104679133

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-imino-3-methylbut-3-enyl)piperidin-2-one;propane?
The IUPAC name of (3R)-3-(2-imino-3-methylbut-3-enyl)piperidin-2-one;propane (CID 178160170) is (3R)-3-(2-imino-3-methylbut-3-enyl)piperidin-2-one;propane.
What is the SMILES notation for (3R)-3-(2-imino-3-methylbut-3-enyl)piperidin-2-one;propane?
The canonical SMILES for (3R)-3-(2-imino-3-methylbut-3-enyl)piperidin-2-one;propane is CCC.[H]/N=C(/C[C@H]1CCCNC1=O)C(=C)C.
What is the InChIKey of (3R)-3-(2-imino-3-methylbut-3-enyl)piperidin-2-one;propane?
The InChIKey is PXPPNOKQGXIUMC-LAJCJTAPSA-N. The full InChI is InChI=1S/C10H16N2O.C3H8/c1-7(2)9(11)6-8-4-3-5-12-10(8)13;1-3-2/h8,11H,1,3-6H2,2H3,(H,12,13);3H2,1-2H3/b11-9-;/t8-;/m1./s1.
What are the key properties of (3R)-3-(2-imino-3-methylbut-3-enyl)piperidin-2-one;propane?
(3R)-3-(2-imino-3-methylbut-3-enyl)piperidin-2-one;propane has a molecular weight of 224.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-imino-3-methylbut-3-enyl)piperidin-2-one;propane is sourced from PubChem (CID 178160170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).