O-tert-Butyl-2-hydroxy Efavirenz - CAS 201218-08-8

Catalog:	BB055329
Product Name:	O-tert-Butyl-2-hydroxy Efavirenz
CAS:	201218-08-8
Synonyms:	tert-Butyl (4-Chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl)carbamate; N-[4-Chloro-2-[3-cyclopropyl-1-hydroxy-1-(trifluoromethyl)-2-propyn-1-yl]phenyl]-carbamic Acid 1,1-Dimethylethyl Ester

Technical Data

IUPAC Name:	tert-butyl N-[4-chloro-2-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)phenyl]carbamate
Description:	O-tert-Butyl-2-hydroxy Efavirenz is used in the synthesis of Efavirenz (E425000), a potent non-nucleoside HIV-1 reverse transcriptase inhibitor. Antiviral.
Molecular Weight:	389.8
Molecular Formula:	C18H19ClF3NO3
Canonical SMILES:	CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C(C#CC2CC2)(C(F)(F)F)O
InChI:	InChI=1S/C18H19ClF3NO3/c1-16(2,3)26-15(24)23-14-7-6-12(19)10-13(14)17(25,18(20,21)22)9-8-11-4-5-11/h6-7,10-11,25H,4-5H2,1-3H3,(H,23,24)
InChI Key:	GHCJVKSQWMFUFL-UHFFFAOYSA-N
References:	Young, S.D., et al. Antimicrob. Ag. Chemother., 39, 2602 (1995).

Complexity:	600
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	389.1005556
Formal Charge:	0
Heavy Atom Count:	26
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	389.1005556
Rotatable Bond Count:	5
Topological Polar Surface Area:	58.6Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	5.1