(E)-4-(2-(2,5-Dioxopyrrolidin-1-yl)ethoxy)-4-oxobut-2-enoic Acid - CAS 2101811-41-8

Catalog:	BB066718
Product Name:	(E)-4-(2-(2,5-Dioxopyrrolidin-1-yl)ethoxy)-4-oxobut-2-enoic Acid
CAS:	2101811-41-8
Synonyms:	(E)-4-(2-(2,5-Dioxopyrrolidin-1-yl)ethoxy)-4-oxobut-2-enoic acid; 2-Butenedioic acid (2E)-, 1-(2-(2,5-dioxo-1-pyrrolidinyl)ethyl) ester; (E)-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxobut-2-enoic acid

Technical Data

IUPAC Name:	(E)-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-4-oxobut-2-enoic acid
Description:	(E)-4-(2-(2,5-Dioxopyrrolidin-1-yl)ethoxy)-4-oxobut-2-enoic Acid is a useful intermediate in the preparation of monomethyl fumarate (F500390) and its derivatives. Monomethyl fumarate is one of the most bioactive anti-psoriatic fumaric acid ester metabolite.
Molecular Weight:	241.2
Molecular Formula:	C10H11NO6
Canonical SMILES:	C1CC(=O)N(C1=O)CCOC(=O)C=CC(=O)O
InChI:	InChI=1S/C10H11NO6/c12-7-1-2-8(13)11(7)5-6-17-10(16)4-3-9(14)15/h3-4H,1-2,5-6H2,(H,14,15)/b4-3+
InChI Key:	MOWUWAPJWBBZTN-ONEGZZNKSA-N
References:	de Jong, R. et al. Eur. J. Immunol., 26, 2067 (1996); Litjens, N.H.R. et al. Br. J. Dermatol., 154, 211 (2006); Schimrigk, S., et al. Eur. J. Neurol., 13, 604 (2006); Tang, H. et al. Biochem. Biophys. Res. Comm., 375, 562 (2008).

Complexity:	370
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	241.05863707
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	241.05863707
Rotatable Bond Count:	6
Topological Polar Surface Area:	101Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1.2