(3S)-3-butan-2-yl-6-methylidenepiperazine-2,5-dione

C9H14N2O2 — CID 170989298

IUPAC(3S)-3-butan-2-yl-6-methylidenepiperazine-2,5-dione
SMILESC=C1NC(=O)[C@H](C(C)CC)NC1=O
InChIInChI=1S/C9H14N2O2/c1-4-5(2)7-9(13)10-6(3)8(12)11-7/h5,7H,3-4H2,1-2H3,(H,10,13)(H,11,12)/t5?,7-/m0/s1
InChIKeyFNGPTPRUFOMOAS-MSZQBOFLSA-N
MW182.22 g/mol
LogP0.16
Rot. Bonds2

About (3S)-3-butan-2-yl-6-methylidenepiperazine-2,5-dione

(3S)-3-butan-2-yl-6-methylidenepiperazine-2,5-dione (PubChem CID 170989298) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3S)-3-butan-2-yl-6-methylidenepiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-butan-2-yl-6-methylidenepiperazine-2,5-dione
PubChem CID170989298
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(3S)-3-butan-2-yl-6-methylidenepiperazine-2,5-dione
SMILESC=C1NC(=O)[C@H](C(C)CC)NC1=O
InChIInChI=1S/C9H14N2O2/c1-4-5(2)7-9(13)10-6(3)8(12)11-7/h5,7H,3-4H2,1-2H3,(H,10,13)(H,11,12)/t5?,7-/m0/s1
InChIKeyFNGPTPRUFOMOAS-MSZQBOFLSA-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(deltaAla-L-Val)
CID 443439
2,5-Piperazinedione, 3-[(1S)-1-methylpropyl]-, (3S)-
CID 11816108
(6S)-3-methylidene-6-(2-methylpropyl)piperazine-2,5-dione
CID 10375075
Brevibactin B
CID 124514475
3-Methylidene-6-(2-methylpropyl)piperazine-2,5-dione
CID 85125820
(s)-2-amino-N-((s)-2-oxopiperidin-3-yl)propenamide
CID 138393122
Cyclo-(dehydroAla-l-Val)
CID 131192964
3-Sec-butylpiperazine-2,5-dione
CID 10419599
3-Methylidene-6-propan-2-ylpiperazine-2,5-dione
CID 11506525
3,6-Di(butan-2-yl)-5-methylidenepiperazin-2-one
CID 70648150
(2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)-N-pentan-3-ylpentanamide
CID 87084235
(2S)-2-[2-[butanoyl(methyl)amino]prop-2-enoyl-methylamino]-4-methylpentanamide
CID 87281076

Frequently Asked Questions

What is the IUPAC name of (3S)-3-butan-2-yl-6-methylidenepiperazine-2,5-dione?
The IUPAC name of (3S)-3-butan-2-yl-6-methylidenepiperazine-2,5-dione (CID 170989298) is (3S)-3-butan-2-yl-6-methylidenepiperazine-2,5-dione.
What is the SMILES notation for (3S)-3-butan-2-yl-6-methylidenepiperazine-2,5-dione?
The canonical SMILES for (3S)-3-butan-2-yl-6-methylidenepiperazine-2,5-dione is C=C1NC(=O)[C@H](C(C)CC)NC1=O.
What is the InChIKey of (3S)-3-butan-2-yl-6-methylidenepiperazine-2,5-dione?
The InChIKey is FNGPTPRUFOMOAS-MSZQBOFLSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-4-5(2)7-9(13)10-6(3)8(12)11-7/h5,7H,3-4H2,1-2H3,(H,10,13)(H,11,12)/t5?,7-/m0/s1.
What are the key properties of (3S)-3-butan-2-yl-6-methylidenepiperazine-2,5-dione?
(3S)-3-butan-2-yl-6-methylidenepiperazine-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 (3S)-3-butan-2-yl-6-methylidenepiperazine-2,5-dione is sourced from PubChem (CID 170989298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).