2,5-Dioxopyrrolidin-1-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate - CAS 377780-81-9

Catalog:	BB068646
Product Name:	2,5-Dioxopyrrolidin-1-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CAS:	377780-81-9
Synonyms:	2,5-Dioxopyrrolidin-1-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; (2,5-dioxopyrrolidin-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; 2,5-Dioxo-1-pyrrolidinyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Technical Data

IUPAC Name:	(2,5-dioxopyrrolidin-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Description:	2,5-Dioxopyrrolidin-1-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is a useful research chemical used as a reactant in the preparation of new AMD3100 derivatives as CXCR4 chemokine receptor antagonists.
Molecular Weight:	345.16
Molecular Formula:	C17H20BNO6
Canonical SMILES:	B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)ON3C(=O)CCC3=O
InChI:	InChI=1S/C17H20BNO6/c1-16(2)17(3,4)25-18(24-16)12-7-5-11(6-8-12)15(22)23-19-13(20)9-10-14(19)21/h5-8H,9-10H2,1-4H3
InChI Key:	MUPGXIBFSQMMRP-UHFFFAOYSA-N
References:	Poty, S., et al. Dalton Trans. 44, 11, 5004-16, (2015).

Complexity:	550
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	345.1383675
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	345.1383675
Rotatable Bond Count:	4
Topological Polar Surface Area:	82.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0