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

C13H22N2O2 — CID 134870572

IUPAC(3Z,6S)-3-(3-methylbutylidene)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C/C=C1\NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C13H22N2O2/c1-8(2)5-6-10-12(16)15-11(7-9(3)4)13(17)14-10/h6,8-9,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)/b10-6-/t11-/m0/s1
InChIKeyYPZHLNXOCSYKGW-YAEJEKNGSA-N
MW238.33 g/mol
LogP1.58
Rot. Bonds4

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

(3Z,6S)-3-(3-methylbutylidene)-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 134870572) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3Z,6S)-3-(3-methylbutylidene)-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6S)-3-(3-methylbutylidene)-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID134870572
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name(3Z,6S)-3-(3-methylbutylidene)-6-(2-methylpropyl)piperazine-2,5-dione
SMILESCC(C)C/C=C1\NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C13H22N2O2/c1-8(2)5-6-10-12(16)15-11(7-9(3)4)13(17)14-10/h6,8-9,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)/b10-6-/t11-/m0/s1
InChIKeyYPZHLNXOCSYKGW-YAEJEKNGSA-N
XLogP1.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.58
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-(3-methylbutylidene)-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3Z,6S)-3-(3-methylbutylidene)-6-(2-methylpropyl)piperazine-2,5-dione (CID 134870572) is (3Z,6S)-3-(3-methylbutylidene)-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3Z,6S)-3-(3-methylbutylidene)-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3Z,6S)-3-(3-methylbutylidene)-6-(2-methylpropyl)piperazine-2,5-dione is CC(C)C/C=C1\NC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (3Z,6S)-3-(3-methylbutylidene)-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is YPZHLNXOCSYKGW-YAEJEKNGSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-8(2)5-6-10-12(16)15-11(7-9(3)4)13(17)14-10/h6,8-9,11H,5,7H2,1-4H3,(H,14,17)(H,15,16)/b10-6-/t11-/m0/s1.
What are the key properties of (3Z,6S)-3-(3-methylbutylidene)-6-(2-methylpropyl)piperazine-2,5-dione?
(3Z,6S)-3-(3-methylbutylidene)-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 238.33 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6S)-3-(3-methylbutylidene)-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 134870572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).