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

C9H14N2O2 — CID 10375075

IUPAC(6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione
SMILESC=C1NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C9H14N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5,7H,3-4H2,1-2H3,(H,10,13)(H,11,12)/t7-/m0/s1
InChIKeyBTRFIVPVBRRXKJ-ZETCQYMHSA-N
MW182.22 g/mol
LogP0.16
Rot. Bonds2

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

(6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 10375075) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID10375075
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione
SMILESC=C1NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C9H14N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5,7H,3-4H2,1-2H3,(H,10,13)(H,11,12)/t7-/m0/s1
InChIKeyBTRFIVPVBRRXKJ-ZETCQYMHSA-N
XLogP0.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.16
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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Related Compounds

Cyclo(glycyl-L-leucyl)
CID 927723
Cyclo(leucylglycine)
CID 2902
Brevibactin B
CID 124514475
Cyclo-(dehydroAla-l-Val)
CID 131192964
Cyclo-(dehydroAla-L-Ile)
CID 170989298
Cyclo(deltaAla-L-Val)
CID 443439
3-(2-Methylpropyl)-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 10512560
3-Methylidene-6-(2-methylpropyl)piperazine-2,5-dione
CID 85125820
(3Z,6S)-3-(3-methylbutylidene)-6-(2-methylpropyl)piperazine-2,5-dione
CID 134870572
(s)-2-amino-N-((s)-2-oxopiperidin-3-yl)propenamide
CID 138393122
(3R)-3-(2-methylpropyl)piperazine-2,5-dione
CID 6545893
3-Methylidene-6-propan-2-ylpiperazine-2,5-dione
CID 11506525

Frequently Asked Questions

What is the IUPAC name of (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione (CID 10375075) is (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione is C=C1NC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is BTRFIVPVBRRXKJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5,7H,3-4H2,1-2H3,(H,10,13)(H,11,12)/t7-/m0/s1.
What are the key properties of (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione?
(6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 182.22 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 10375075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).