4-O-[(1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate

C12H16N2O6 — CID 122482182

IUPAC4-O-[(1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC1C(=O)NC(C)C(=O)N1C
InChIInChI=1S/C12H16N2O6/c1-7-12(18)14(2)8(11(17)13-7)6-20-10(16)5-4-9(15)19-3/h4-5,7-8H,6H2,1-3H3,(H,13,17)/b5-4+
InChIKeyYYNGMHFYXBCUOQ-SNAWJCMRSA-N
MW284.27 g/mol
LogP-1.40
Rot. Bonds4

About 4-O-[(1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate

4-O-[(1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122482182) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-O-[(1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122482182
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name4-O-[(1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC1C(=O)NC(C)C(=O)N1C
InChIInChI=1S/C12H16N2O6/c1-7-12(18)14(2)8(11(17)13-7)6-20-10(16)5-4-9(15)19-3/h4-5,7-8H,6H2,1-3H3,(H,13,17)/b5-4+
InChIKeyYYNGMHFYXBCUOQ-SNAWJCMRSA-N
XLogP-1.40
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-1.40
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 4-O-[(1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate (CID 122482182) is 4-O-[(1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC1C(=O)NC(C)C(=O)N1C.
What is the InChIKey of 4-O-[(1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is YYNGMHFYXBCUOQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-7-12(18)14(2)8(11(17)13-7)6-20-10(16)5-4-9(15)19-3/h4-5,7-8H,6H2,1-3H3,(H,13,17)/b5-4+.
What are the key properties of 4-O-[(1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 284.27 g/mol, XLogP of -1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1,5-dimethyl-3,6-dioxopiperazin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122482182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).