1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate

C12H16N2O5 — CID 122482418

IUPAC1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate
SMILESC=C1N[C@@H](COC(=O)/C=C/C(=O)OC)C(=O)N[C@H]1C
InChIInChI=1S/C12H16N2O5/c1-7-8(2)14-12(17)9(13-7)6-19-11(16)5-4-10(15)18-3/h4-5,8-9,13H,1,6H2,2-3H3,(H,14,17)/b5-4+/t8-,9-/m0/s1
InChIKeyQFGGHJZEZRJMBH-HXQNXIEXSA-N
MW268.27 g/mol
LogP-0.75
Rot. Bonds4

About 1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate

1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate (PubChem CID 122482418) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate
PubChem CID122482418
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate
SMILESC=C1N[C@@H](COC(=O)/C=C/C(=O)OC)C(=O)N[C@H]1C
InChIInChI=1S/C12H16N2O5/c1-7-8(2)14-12(17)9(13-7)6-19-11(16)5-4-10(15)18-3/h4-5,8-9,13H,1,6H2,2-3H3,(H,14,17)/b5-4+/t8-,9-/m0/s1
InChIKeyQFGGHJZEZRJMBH-HXQNXIEXSA-N
XLogP-0.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate
CID 122487325
1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate
CID 122487297
1-O-[(2,5-dioxoimidazolidin-4-yl)methyl] 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 122447609
ethyl (E)-4-[2-[5-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]ethyl]-3,6-dioxopiperazin-2-yl]ethylamino]-4-oxobut-2-enoate
CID 121382507
1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate
CID 10803582
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
methyl (E)-3-[(1R,2R,4S,5S)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-7-oxo-6-azabicyclo[3.2.0]heptan-2-yl]prop-2-enoate
CID 138980137
4-O-cyclohexyl 1-O-[(3,6-dioxopiperazin-2-yl)methyl] (E)-but-2-enedioate
CID 145134583
CID 160615105
CID 160615105
4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate
CID 102248901
1-O-[(1-methyl-2,5-dioxoimidazolidin-4-yl)methyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 122482095
bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate
CID 122482361

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate (CID 122482418) is 1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate is C=C1N[C@@H](COC(=O)/C=C/C(=O)OC)C(=O)N[C@H]1C.
What is the InChIKey of 1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate?
The InChIKey is QFGGHJZEZRJMBH-HXQNXIEXSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-7-8(2)14-12(17)9(13-7)6-19-11(16)5-4-10(15)18-3/h4-5,8-9,13H,1,6H2,2-3H3,(H,14,17)/b5-4+/t8-,9-/m0/s1.
What are the key properties of 1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate?
1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate has a molecular weight of 268.27 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate is sourced from PubChem (CID 122482418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).