5,5-Dimethylisoxazolidin-3-one - CAS 62243-00-9

Catalog:	BB066990
Product Name:	5,5-Dimethylisoxazolidin-3-one
CAS:	62243-00-9
Synonyms:	5,5-dimethylisoxazolidin-3-one; 3-Isoxazolidinone, 5,5-dimethyl-; 5,5-dimethyl-1,2-oxazolidin-3-one; 5,5-dimethyl-isoxazolidin-3-one; 5,5-dimethyl-3-isoxazolidinone; 5,5-Dimethylisoxazolidine-3-one

Technical Data

IUPAC Name:	5,5-dimethyl-1,2-oxazolidin-3-one
Description:	5,5-Dimethylisoxazolidin-3-one is a derivative of Ethyl 3-Methyl-2-butenoate (E925065), which is used in the synthesis of Endothelin-A antagonist ABT-546 used in the preparation of antidepressant Rolipram. Also used in the synthesis of potent inhibitors of human inducible nitric oxide synthases, important enzymes in cellular signaling.
Molecular Weight:	115.13
Molecular Formula:	C5H9NO2
Canonical SMILES:	CC1(CC(=O)NO1)C
InChI:	InChI=1S/C5H9NO2/c1-5(2)3-4(7)6-8-5/h3H2,1-2H3,(H,6,7)
InChI Key:	LXZYXGPGJLIZKU-UHFFFAOYSA-N
References:	Barnes, D. et al. J. Am. Chem. Soc., 124, 13097 (2002); Hagen, T. et al. J. Med. Chem., 41, 3675 (1998).

Complexity:	120
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	115.06332853
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	115.06332853
Rotatable Bond Count:	0
Topological Polar Surface Area:	38.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1