1-[(E)-but-2-enyl]-3-tert-butylpiperazine-2,5-dione

C12H20N2O2 — CID 107898423

IUPAC1-[(E)-but-2-enyl]-3-tert-butylpiperazine-2,5-dione
SMILESC/C=C/CN1CC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C12H20N2O2/c1-5-6-7-14-8-9(15)13-10(11(14)16)12(2,3)4/h5-6,10H,7-8H2,1-4H3,(H,13,15)/b6-5+
InChIKeyDYVWPEKLGFVEDB-AATRIKPKSA-N
MW224.30 g/mol
LogP0.94
Rot. Bonds2

About 1-[(E)-but-2-enyl]-3-tert-butylpiperazine-2,5-dione

1-[(E)-but-2-enyl]-3-tert-butylpiperazine-2,5-dione (PubChem CID 107898423) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-3-tert-butylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-3-tert-butylpiperazine-2,5-dione
PubChem CID107898423
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-[(E)-but-2-enyl]-3-tert-butylpiperazine-2,5-dione
SMILESC/C=C/CN1CC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C12H20N2O2/c1-5-6-7-14-8-9(15)13-10(11(14)16)12(2,3)4/h5-6,10H,7-8H2,1-4H3,(H,13,15)/b6-5+
InChIKeyDYVWPEKLGFVEDB-AATRIKPKSA-N
XLogP0.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.94
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]-3-tert-butylpiperazine-2,5-dione?
The IUPAC name of 1-[(E)-but-2-enyl]-3-tert-butylpiperazine-2,5-dione (CID 107898423) is 1-[(E)-but-2-enyl]-3-tert-butylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(E)-but-2-enyl]-3-tert-butylpiperazine-2,5-dione?
The canonical SMILES for 1-[(E)-but-2-enyl]-3-tert-butylpiperazine-2,5-dione is C/C=C/CN1CC(=O)NC(C(C)(C)C)C1=O.
What is the InChIKey of 1-[(E)-but-2-enyl]-3-tert-butylpiperazine-2,5-dione?
The InChIKey is DYVWPEKLGFVEDB-AATRIKPKSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-5-6-7-14-8-9(15)13-10(11(14)16)12(2,3)4/h5-6,10H,7-8H2,1-4H3,(H,13,15)/b6-5+.
What are the key properties of 1-[(E)-but-2-enyl]-3-tert-butylpiperazine-2,5-dione?
1-[(E)-but-2-enyl]-3-tert-butylpiperazine-2,5-dione has a molecular weight of 224.30 g/mol, XLogP of 0.94, 2 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]-3-tert-butylpiperazine-2,5-dione is sourced from PubChem (CID 107898423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).