Methyl N-[1-Methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamic Acid Ester - CAS 1374817-07-8

Catalog:	BB056589
Product Name:	Methyl N-[1-Methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamic Acid Ester
CAS:	1374817-07-8
Synonyms:	Methyl (2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl)carbamate; methyl N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]carbamate; Methyl(2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl)carbamate

Technical Data

IUPAC Name:	methyl N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]carbamate
Description:	Methyl N-[1-Methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamic Acid 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:	261.28
Molecular Formula:	C13H15N3O3
Canonical SMILES:	CC(C)(C1=NC(=NO1)C2=CC=CC=C2)NC(=O)OC
InChI:	InChI=1S/C13H15N3O3/c1-13(2,15-12(17)18-3)11-14-10(16-19-11)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,15,17)
InChI Key:	ABKIZFAAILUCFH-UHFFFAOYSA-N
References:	Brenner, D. et al. Am. J. Gastroenterol Suppl., 2, 38 (2014).

Complexity:	316
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	261.11134135
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	261.11134135
Rotatable Bond Count:	4
Topological Polar Surface Area:	77.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9