(3Z,6S)-3-(3-methylbutylidene)-6-propan-2-ylpiperazine-2,5-dione

C12H20N2O2 — CID 134892446

IUPAC(3Z,6S)-3-(3-methylbutylidene)-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C/C=C1\NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C12H20N2O2/c1-7(2)5-6-9-11(15)14-10(8(3)4)12(16)13-9/h6-8,10H,5H2,1-4H3,(H,13,16)(H,14,15)/b9-6-/t10-/m0/s1
InChIKeyOFPLOQVJLWQIAI-MBACFSSFSA-N
MW224.30 g/mol
LogP1.19
Rot. Bonds3

About (3Z,6S)-3-(3-methylbutylidene)-6-propan-2-ylpiperazine-2,5-dione

(3Z,6S)-3-(3-methylbutylidene)-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 134892446) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3Z,6S)-3-(3-methylbutylidene)-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6S)-3-(3-methylbutylidene)-6-propan-2-ylpiperazine-2,5-dione
PubChem CID134892446
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name(3Z,6S)-3-(3-methylbutylidene)-6-propan-2-ylpiperazine-2,5-dione
SMILESCC(C)C/C=C1\NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C12H20N2O2/c1-7(2)5-6-9-11(15)14-10(8(3)4)12(16)13-9/h6-8,10H,5H2,1-4H3,(H,13,16)(H,14,15)/b9-6-/t10-/m0/s1
InChIKeyOFPLOQVJLWQIAI-MBACFSSFSA-N
XLogP1.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.19
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-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of (3Z,6S)-3-(3-methylbutylidene)-6-propan-2-ylpiperazine-2,5-dione (CID 134892446) is (3Z,6S)-3-(3-methylbutylidene)-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for (3Z,6S)-3-(3-methylbutylidene)-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for (3Z,6S)-3-(3-methylbutylidene)-6-propan-2-ylpiperazine-2,5-dione is CC(C)C/C=C1\NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (3Z,6S)-3-(3-methylbutylidene)-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is OFPLOQVJLWQIAI-MBACFSSFSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-7(2)5-6-9-11(15)14-10(8(3)4)12(16)13-9/h6-8,10H,5H2,1-4H3,(H,13,16)(H,14,15)/b9-6-/t10-/m0/s1.
What are the key properties of (3Z,6S)-3-(3-methylbutylidene)-6-propan-2-ylpiperazine-2,5-dione?
(3Z,6S)-3-(3-methylbutylidene)-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 224.30 g/mol, XLogP of 1.19, 3 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-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 134892446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).