(E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one

C11H20N2O — CID 131235815

IUPAC(E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1
InChIInChI=1S/C11H20N2O/c1-5-6-11(14)13-7-9(2)12(4)10(3)8-13/h5-6,9-10H,7-8H2,1-4H3/b6-5+/t9-,10+
InChIKeyYSLTYTRACPGHAA-MQQIIUIWSA-N
MW196.29 g/mol
LogP1.11
Rot. Bonds1

About (E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one

(E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one (PubChem CID 131235815) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one
PubChem CID131235815
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1
InChIInChI=1S/C11H20N2O/c1-5-6-11(14)13-7-9(2)12(4)10(3)8-13/h5-6,9-10H,7-8H2,1-4H3/b6-5+/t9-,10+
InChIKeyYSLTYTRACPGHAA-MQQIIUIWSA-N
XLogP1.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.11
H-Bond Donors ≤ 50
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 (E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one (CID 131235815) is (E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1.
What is the InChIKey of (E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one?
The InChIKey is YSLTYTRACPGHAA-MQQIIUIWSA-N. The full InChI is InChI=1S/C11H20N2O/c1-5-6-11(14)13-7-9(2)12(4)10(3)8-13/h5-6,9-10H,7-8H2,1-4H3/b6-5+/t9-,10+.
What are the key properties of (E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one?
(E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 131235815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).