bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate

C16H18N2O8 — CID 129283878

IUPACbis[2-(2,5-dioxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCCN1C(=O)CCC1=O)OCCN1C(=O)CCC1=O
InChIInChI=1S/C16H18N2O8/c19-11-1-2-12(20)17(11)7-9-25-15(23)5-6-16(24)26-10-8-18-13(21)3-4-14(18)22/h5-6H,1-4,7-10H2/b6-5+
InChIKeyDNQJOKHRFRIOPB-AATRIKPKSA-N
MW366.33 g/mol
LogP-1.07
Rot. Bonds8

About bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate

bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate (PubChem CID 129283878) has the molecular formula C16H18N2O8 and a molecular weight of 366.33 g/mol. Its IUPAC name is bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-(2,5-dioxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate
PubChem CID129283878
Molecular FormulaC16H18N2O8
Molecular Weight366.33 g/mol
Exact Mass366.11
IUPAC Namebis[2-(2,5-dioxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCCN1C(=O)CCC1=O)OCCN1C(=O)CCC1=O
InChIInChI=1S/C16H18N2O8/c19-11-1-2-12(20)17(11)7-9-25-15(23)5-6-16(24)26-10-8-18-13(21)3-4-14(18)22/h5-6H,1-4,7-10H2/b6-5+
InChIKeyDNQJOKHRFRIOPB-AATRIKPKSA-N
XLogP-1.07
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Diroximel Fumarate
CID 73330464
(E)-4-(2-(2,5-Dioxopyrrolidin-1-yl)ethoxy)-4-oxobut-2-enoic acid
CID 129283834
1-[2-(2,5-Dioxo-1-pyrrolidinyl)ethyl] (2Z)-2-butenedioate
CID 129283851
1-(2-(2,5-Dioxopyrrolidin-1-yl)ethyl) 4-methyl but-2-enedioate
CID 129317826
2-(2,5-Dioxopyrrolidin-1-yl)ethyl prop-2-enoate
CID 22728778
bis[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-but-2-enedioate
CID 52448551
bis[2-(2-oxopyrrolidin-1-yl)ethyl] (Z)-but-2-enedioate
CID 66677125
bis[(2-oxopyrrolidin-1-yl)methyl] (Z)-but-2-enedioate
CID 70562289
Bis[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate
CID 77177123
4-O-[2-[(3R,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]ethyl] 1-O-methyl (E)-but-2-enedioate
CID 90410348
4-O-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 90410352
1-O-methyl 4-O-[2-(2-oxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate
CID 90453498

Frequently Asked Questions

What is the IUPAC name of bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate (CID 129283878) is bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate is O=C(/C=C/C(=O)OCCN1C(=O)CCC1=O)OCCN1C(=O)CCC1=O.
What is the InChIKey of bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate?
The InChIKey is DNQJOKHRFRIOPB-AATRIKPKSA-N. The full InChI is InChI=1S/C16H18N2O8/c19-11-1-2-12(20)17(11)7-9-25-15(23)5-6-16(24)26-10-8-18-13(21)3-4-14(18)22/h5-6H,1-4,7-10H2/b6-5+.
What are the key properties of bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate?
bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate has a molecular weight of 366.33 g/mol, XLogP of -1.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2,5-dioxopyrrolidin-1-yl)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 129283878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).