Ethyl 2-((1R,4R)-4-((tert-Butoxycarbonyl)amino)cyclohexyl)acetate - CAS 946598-34-1

Catalog:	BB066177
Product Name:	Ethyl 2-((1R,4R)-4-((tert-Butoxycarbonyl)amino)cyclohexyl)acetate
CAS:	946598-34-1
Synonyms:	Ethyl 2-[trans-4-[(tert-Butoxycarbonyl)amino]cyclohexyl]acetate

Technical Data

IUPAC Name:	ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate
Description:	Ethyl 2-((1R,4R)-4-((tert-Butoxycarbonyl)amino)cyclohexyl)acetate is an intermediate for the synthesis of Desmethyl Cariprazine Hydrochloride (D291365), a derivative of Cariprazine (C183490) which is an orally active D2/D3 dopamine receptor antagonist (1,2,3). Cariprazine is an antipsychotic drug candidate for the potential treatment of schizophrenia, bipolar mania and depression.
Molecular Weight:	285.38
Molecular Formula:	C15H27NO4
Canonical SMILES:	CCOC(=O)CC1CCC(CC1)NC(=O)OC(C)(C)C
InChI:	InChI=1S/C15H27NO4/c1-5-19-13(17)10-11-6-8-12(9-7-11)16-14(18)20-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,16,18)
InChI Key:	GKBUJPUBSPCDGF-UHFFFAOYSA-N
References:	Gruender, G. Curr. Opin. Invest. Drugs, 11, 823 (2010); Seneca, N. et al. Psychopharmacology, 218, 579 (2011); Kiss, B. et al. J. Pharmacol. Exp. Therap., 333, 328 (2010).

Complexity:	327
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	285.19400834
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	285.19400834
Rotatable Bond Count:	7
Topological Polar Surface Area:	64.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6