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

C12H15NO6 — CID 90461167

IUPAC4-O-[1-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
SMILESCCC(OC(=O)/C=C/C(=O)OC)N1C(=O)CCC1=O
InChIInChI=1S/C12H15NO6/c1-3-10(13-8(14)4-5-9(13)15)19-12(17)7-6-11(16)18-2/h6-7,10H,3-5H2,1-2H3/b7-6+
InChIKeyHWLPCZYBXOCVET-VOTSOKGWSA-N
MW269.25 g/mol
LogP0.14
Rot. Bonds5

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

4-O-[1-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 90461167) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 4-O-[1-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[1-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID90461167
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name4-O-[1-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
SMILESCCC(OC(=O)/C=C/C(=O)OC)N1C(=O)CCC1=O
InChIInChI=1S/C12H15NO6/c1-3-10(13-8(14)4-5-9(13)15)19-12(17)7-6-11(16)18-2/h6-7,10H,3-5H2,1-2H3/b7-6+
InChIKeyHWLPCZYBXOCVET-VOTSOKGWSA-N
XLogP0.14
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.14
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-[1-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[1-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate (CID 90461167) is 4-O-[1-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[1-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[1-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate is CCC(OC(=O)/C=C/C(=O)OC)N1C(=O)CCC1=O.
What is the InChIKey of 4-O-[1-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is HWLPCZYBXOCVET-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H15NO6/c1-3-10(13-8(14)4-5-9(13)15)19-12(17)7-6-11(16)18-2/h6-7,10H,3-5H2,1-2H3/b7-6+.
What are the key properties of 4-O-[1-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[1-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 269.25 g/mol, XLogP of 0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 90461167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).