1,5-Dimethyl 3-(2-methylpropyl)pentanedioate - CAS 145328-03-6

Catalog:	BB062706
Product Name:	1,5-Dimethyl 3-(2-methylpropyl)pentanedioate
CAS:	145328-03-6
Synonyms:	1,5-Dimethyl Ester 3-(2-Methylpropyl)pentanedioic Acid; Dimethyl Ester 3-(2-Methylpropyl)-pentanedioic Acid

Technical Data

IUPAC Name:	dimethyl 3-(2-methylpropyl)pentanedioate
Description:	1,5-Dimethyl 3-(2-methylpropyl)pentanedioate is an intermediate in the synthesis of (3S) -3- (2-Methylpropyl) -pentanedioic Acid 1-Methyl Ester (Pregabalin Impurity 17, M199650), an impurity of Pregabalin (P704800), a GABA analogue used as an anticonvulsant.
Molecular Weight:	216.28
Molecular Formula:	C11H20O4
Canonical SMILES:	CC(C)CC(CC(=O)OC)CC(=O)OC
InChI:	InChI=1S/C11H20O4/c1-8(2)5-9(6-10(12)14-3)7-11(13)15-4/h8-9H,5-7H2,1-4H3
InChI Key:	ODBRTAKEAMTPKE-UHFFFAOYSA-N
References:	Taylor, C.P., at al. Epilepsy Res., 14, 11 (1993); Field, M.J., et al. Pain, 80, 391 (1999).

Complexity:	193
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	216.13615911
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	216.13615911
Rotatable Bond Count:	8
Topological Polar Surface Area:	52.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2