1-[(E)-but-2-enyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione

C12H18N2O2 — CID 107898411

IUPAC1-[(E)-but-2-enyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione
SMILESC/C=C/CN1C(=O)CNC(=O)C1(C)C1CC1
InChIInChI=1S/C12H18N2O2/c1-3-4-7-14-10(15)8-13-11(16)12(14,2)9-5-6-9/h3-4,9H,5-8H2,1-2H3,(H,13,16)/b4-3+
InChIKeyJPKLSBLBPUTIBC-ONEGZZNKSA-N
MW222.29 g/mol
LogP0.69
Rot. Bonds3

About 1-[(E)-but-2-enyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione

1-[(E)-but-2-enyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione (PubChem CID 107898411) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione
PubChem CID107898411
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-[(E)-but-2-enyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione
SMILESC/C=C/CN1C(=O)CNC(=O)C1(C)C1CC1
InChIInChI=1S/C12H18N2O2/c1-3-4-7-14-10(15)8-13-11(16)12(14,2)9-5-6-9/h3-4,9H,5-8H2,1-2H3,(H,13,16)/b4-3+
InChIKeyJPKLSBLBPUTIBC-ONEGZZNKSA-N
XLogP0.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione?
The IUPAC name of 1-[(E)-but-2-enyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione (CID 107898411) is 1-[(E)-but-2-enyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(E)-but-2-enyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[(E)-but-2-enyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione is C/C=C/CN1C(=O)CNC(=O)C1(C)C1CC1.
What is the InChIKey of 1-[(E)-but-2-enyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione?
The InChIKey is JPKLSBLBPUTIBC-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-4-7-14-10(15)8-13-11(16)12(14,2)9-5-6-9/h3-4,9H,5-8H2,1-2H3,(H,13,16)/b4-3+.
What are the key properties of 1-[(E)-but-2-enyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione?
1-[(E)-but-2-enyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione has a molecular weight of 222.29 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-6-cyclopropyl-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 107898411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).