[1-Methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-carbamic Acid 1,1-Dimethylethyl Ester - CAS 336784-52-2

Catalog:	BB056586
Product Name:	[1-Methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-carbamic Acid 1,1-Dimethylethyl Ester
CAS:	336784-52-2
Synonyms:	[1-(3-Phenyl-1,2,4-oxadiazole-5-yl)-1-methylethyl]carbamic acid tert-butyl ester; [1-Methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-carbamic Acid 1,1-Dimethylethyl Ester

Technical Data

IUPAC Name:	tert-butyl N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]carbamate
Description:	[1-Methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-carbamic Acid 1,1-Dimethylethyl Ester is an intermediate used in the synthesis of Naldemedine (N232550), which is a peripherally selective mu opioid receptor antagonist used in the treatment in pain.
Molecular Weight:	303.36
Molecular Formula:	C16H21N3O3
Canonical SMILES:	CC(C)(C)OC(=O)NC(C)(C)C1=NC(=NO1)C2=CC=CC=C2
InChI:	InChI=1S/C16H21N3O3/c1-15(2,3)21-14(20)18-16(4,5)13-17-12(19-22-13)11-9-7-6-8-10-11/h6-10H,1-5H3,(H,18,20)
InChI Key:	MKJRVRMHFLUODM-UHFFFAOYSA-N
References:	Brenner, D. et al. Am. J. Gastroenterol Suppl., 2, 38 (2014).

Complexity:	387
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	303.15829154
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	303.15829154
Rotatable Bond Count:	5
Topological Polar Surface Area:	77.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9