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

C11H14N2O6 — CID 122480513

IUPAC1-O-methyl 4-O-[[(2S)-1-methyl-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[C@H]1C(=O)NCC(=O)N1C
InChIInChI=1S/C11H14N2O6/c1-13-7(11(17)12-5-8(13)14)6-19-10(16)4-3-9(15)18-2/h3-4,7H,5-6H2,1-2H3,(H,12,17)/b4-3+/t7-/m0/s1
InChIKeyCRMOXHMBKDDIJD-SDLBARTOSA-N
MW270.24 g/mol
LogP-1.78
Rot. Bonds4

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

1-O-methyl 4-O-[[(2S)-1-methyl-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate (PubChem CID 122480513) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is 1-O-methyl 4-O-[[(2S)-1-methyl-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[[(2S)-1-methyl-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate
PubChem CID122480513
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name1-O-methyl 4-O-[[(2S)-1-methyl-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[C@H]1C(=O)NCC(=O)N1C
InChIInChI=1S/C11H14N2O6/c1-13-7(11(17)12-5-8(13)14)6-19-10(16)4-3-9(15)18-2/h3-4,7H,5-6H2,1-2H3,(H,12,17)/b4-3+/t7-/m0/s1
InChIKeyCRMOXHMBKDDIJD-SDLBARTOSA-N
XLogP-1.78
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-1.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-O-methyl 4-O-[[(2S)-1-methyl-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[[(2S)-1-methyl-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate (CID 122480513) is 1-O-methyl 4-O-[[(2S)-1-methyl-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[[(2S)-1-methyl-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[[(2S)-1-methyl-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC[C@H]1C(=O)NCC(=O)N1C.
What is the InChIKey of 1-O-methyl 4-O-[[(2S)-1-methyl-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate?
The InChIKey is CRMOXHMBKDDIJD-SDLBARTOSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-13-7(11(17)12-5-8(13)14)6-19-10(16)4-3-9(15)18-2/h3-4,7H,5-6H2,1-2H3,(H,12,17)/b4-3+/t7-/m0/s1.
What are the key properties of 1-O-methyl 4-O-[[(2S)-1-methyl-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate?
1-O-methyl 4-O-[[(2S)-1-methyl-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate has a molecular weight of 270.24 g/mol, XLogP of -1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[[(2S)-1-methyl-3,6-dioxopiperazin-2-yl]methyl] (E)-but-2-enedioate is sourced from PubChem (CID 122480513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).