1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one

C11H20N2O — CID 130991658

IUPAC1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1[C@H](C)CNC[C@@H]1C
InChIInChI=1S/C11H20N2O/c1-8(2)5-11(14)13-9(3)6-12-7-10(13)4/h5,9-10,12H,6-7H2,1-4H3/t9-,10+
InChIKeyDFUSTSJZIHHGFE-AOOOYVTPSA-N
MW196.29 g/mol
LogP1.16
Rot. Bonds1

About 1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one

1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 130991658) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one
PubChem CID130991658
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1[C@H](C)CNC[C@@H]1C
InChIInChI=1S/C11H20N2O/c1-8(2)5-11(14)13-9(3)6-12-7-10(13)4/h5,9-10,12H,6-7H2,1-4H3/t9-,10+
InChIKeyDFUSTSJZIHHGFE-AOOOYVTPSA-N
XLogP1.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one (CID 130991658) is 1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1[C@H](C)CNC[C@@H]1C.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is DFUSTSJZIHHGFE-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H20N2O/c1-8(2)5-11(14)13-9(3)6-12-7-10(13)4/h5,9-10,12H,6-7H2,1-4H3/t9-,10+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one?
1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 130991658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).