(3Z,6S)-3-benzylidene-6-(2-methylpropyl)piperazine-2,5-dione

C15H18N2O2 — CID 6865700

IUPAC(3Z,6S)-3-benzylidene-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1NC(=O)/C(=C/c2ccccc2)NC1=O
InChIInChI=1S/C15H18N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,19)(H,17,18)/b13-9-/t12-/m0/s1
InChIKeyJYJCBJDZVMKEFV-VWLVURMCSA-N
MW258.32 g/mol
LogP1.69
Rot. Bonds3

About (3Z,6S)-3-benzylidene-6-(2-methylpropyl)piperazine-2,5-dione

(3Z,6S)-3-benzylidene-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 6865700) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (3Z,6S)-3-benzylidene-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6S)-3-benzylidene-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID6865700
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(3Z,6S)-3-benzylidene-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C[C@@H]1NC(=O)/C(=C/c2ccccc2)NC1=O
InChIInChI=1S/C15H18N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,19)(H,17,18)/b13-9-/t12-/m0/s1
InChIKeyJYJCBJDZVMKEFV-VWLVURMCSA-N
XLogP1.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.69
H-Bond Donors ≤ 52
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 (3Z,6S)-3-benzylidene-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3Z,6S)-3-benzylidene-6-(2-methylpropyl)piperazine-2,5-dione (CID 6865700) is (3Z,6S)-3-benzylidene-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3Z,6S)-3-benzylidene-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3Z,6S)-3-benzylidene-6-(2-methylpropyl)piperazine-2,5-dione is CC(C)C[C@@H]1NC(=O)/C(=C/c2ccccc2)NC1=O.
What is the InChIKey of (3Z,6S)-3-benzylidene-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is JYJCBJDZVMKEFV-VWLVURMCSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,19)(H,17,18)/b13-9-/t12-/m0/s1.
What are the key properties of (3Z,6S)-3-benzylidene-6-(2-methylpropyl)piperazine-2,5-dione?
(3Z,6S)-3-benzylidene-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 258.32 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6S)-3-benzylidene-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 6865700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).