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

C13H17NO6 — CID 90410352

IUPAC4-O-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C13H17NO6/c1-13(2)8-9(15)14(12(13)18)6-7-20-11(17)5-4-10(16)19-3/h4-5H,6-8H2,1-3H3/b5-4+
InChIKeyQLGYSXNWTCXWQE-SNAWJCMRSA-N
MW283.28 g/mol
LogP0.04
Rot. Bonds5

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

4-O-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 90410352) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-O-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID90410352
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name4-O-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCN1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C13H17NO6/c1-13(2)8-9(15)14(12(13)18)6-7-20-11(17)5-4-10(16)19-3/h4-5H,6-8H2,1-3H3/b5-4+
InChIKeyQLGYSXNWTCXWQE-SNAWJCMRSA-N
XLogP0.04
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate (CID 90410352) is 4-O-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCN1C(=O)CC(C)(C)C1=O.
What is the InChIKey of 4-O-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is QLGYSXNWTCXWQE-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17NO6/c1-13(2)8-9(15)14(12(13)18)6-7-20-11(17)5-4-10(16)19-3/h4-5H,6-8H2,1-3H3/b5-4+.
What are the key properties of 4-O-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 283.28 g/mol, XLogP of 0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 90410352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).