4-O-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate

C12H16N2O6 — CID 90412368

IUPAC4-O-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C12H16N2O6/c1-12(2)10(17)14(11(18)13-12)6-7-20-9(16)5-4-8(15)19-3/h4-5H,6-7H2,1-3H3,(H,13,18)/b5-4+
InChIKeyXYKUTKVDTBHLET-SNAWJCMRSA-N
MW284.27 g/mol
LogP-0.41
Rot. Bonds5

About 4-O-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 90412368) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-O-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID90412368
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name4-O-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C12H16N2O6/c1-12(2)10(17)14(11(18)13-12)6-7-20-9(16)5-4-8(15)19-3/h4-5H,6-7H2,1-3H3,(H,13,18)/b5-4+
InChIKeyXYKUTKVDTBHLET-SNAWJCMRSA-N
XLogP-0.41
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate (CID 90412368) is 4-O-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCN1C(=O)NC(C)(C)C1=O.
What is the InChIKey of 4-O-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is XYKUTKVDTBHLET-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-12(2)10(17)14(11(18)13-12)6-7-20-9(16)5-4-8(15)19-3/h4-5H,6-7H2,1-3H3,(H,13,18)/b5-4+.
What are the key properties of 4-O-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 284.27 g/mol, XLogP of -0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 90412368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).