(+)-α-Methylbenzylamine (-)-2,2-Dimethylcyclopropanecarboxylate - CAS 28624-56-8

Catalog:	BB068469
Product Name:	(+)-α-Methylbenzylamine (-)-2,2-Dimethylcyclopropanecarboxylate
CAS:	28624-56-8
Synonyms:	(+)-\|A-Methylbenzylamine (-)-2,2-Dimethylcyclopropanecarboxylate

Technical Data

IUPAC Name:	(1-phenylethylamino) 2,2-dimethylcyclopropane-1-carboxylate
Description:	(+)-α-Methylbenzylamine (-)-2,2-Dimethylcyclopropanecarboxylate is an intermediate in the synthesis of (R,R)-Cilastatin (C441120), which is a derivative of Cilastatin (C441100), prevents renal metabolism of penem and carbapenem antibiotics by specific and reversible dehydropeptidase I inhibition. Antibacterial adjunct.
Molecular Weight:	114.14 + 121.18
Molecular Formula:	C6H10O2·C8H11N
Canonical SMILES:	CC(C1=CC=CC=C1)NOC(=O)C2CC2(C)C
InChI:	InChI=1S/C14H19NO2/c1-10(11-7-5-4-6-8-11)15-17-13(16)12-9-14(12,2)3/h4-8,10,12,15H,9H2,1-3H3
InChI Key:	OJZHRWSFOBDKMD-UHFFFAOYSA-N
References:	Finlay, K.R., et al. Invest. Ophthalmol. Visual Sci., 24, 1147 (1983), Norrby, S.R., et al. Antimicrob. Agents Chemother., 23, 300 (1983), Washburn, D.E., et al. J. Antimicrob. Chemother., 12, 39 (1983),.

Complexity:	282
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	233.141578849
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	233.141578849
Rotatable Bond Count:	5
Topological Polar Surface Area:	38.3Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1