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

C12H15NO6 — CID 90410351

IUPAC4-O-[3-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCCN1C(=O)CCC1=O
InChIInChI=1S/C12H15NO6/c1-18-11(16)5-6-12(17)19-8-2-7-13-9(14)3-4-10(13)15/h5-6H,2-4,7-8H2,1H3/b6-5+
InChIKeyCLWNQUTTXUVECH-AATRIKPKSA-N
MW269.25 g/mol
LogP-0.20
Rot. Bonds6

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

4-O-[3-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 90410351) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 4-O-[3-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID90410351
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name4-O-[3-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCCCN1C(=O)CCC1=O
InChIInChI=1S/C12H15NO6/c1-18-11(16)5-6-12(17)19-8-2-7-13-9(14)3-4-10(13)15/h5-6H,2-4,7-8H2,1H3/b6-5+
InChIKeyCLWNQUTTXUVECH-AATRIKPKSA-N
XLogP-0.20
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[3-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate (CID 90410351) is 4-O-[3-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[3-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[3-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCCCN1C(=O)CCC1=O.
What is the InChIKey of 4-O-[3-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is CLWNQUTTXUVECH-AATRIKPKSA-N. The full InChI is InChI=1S/C12H15NO6/c1-18-11(16)5-6-12(17)19-8-2-7-13-9(14)3-4-10(13)15/h5-6H,2-4,7-8H2,1H3/b6-5+.
What are the key properties of 4-O-[3-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[3-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 269.25 g/mol, XLogP of -0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(2,5-dioxopyrrolidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 90410351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).