[3-(4-tert-Butoxycarbonylamino-phenyl)-2-oxo-propyl]-phosphonic Acid Dimethyl Ester - CAS 494224-44-1

Catalog:	BB070936
Product Name:	[3-(4-tert-Butoxycarbonylamino-phenyl)-2-oxo-propyl]-phosphonic Acid Dimethyl Ester
CAS:	494224-44-1
Synonyms:	tert-butyl N-[4-(3-dimethoxyphosphoryl-2-oxopropyl)phenyl]carbamate; Tert-butyl (4-(3-(dimethoxyphosphoryl)-2-oxopropyl)phenyl)carbamate; TERT-BUTYL N-[4-[3-(DIMETHOXYPHOSPHORYL)-2-OXOPROPYL]PHENYL]CARBAMATE

Technical Data

IUPAC Name:	tert-butyl N-[4-(3-dimethoxyphosphoryl-2-oxopropyl)phenyl]carbamate
Description:	[3-(4-tert-Butoxycarbonylamino-phenyl)-2-oxo-propyl]-phosphonic Acid Dimethyl Ester can be used as reactant/reagent in process for preparation of beta-3 agonists with key step of amidation of dibenzylpyrrolidine intermediate.
Molecular Weight:	357.34
Molecular Formula:	C16H24NO6P
Canonical SMILES:	CC(C)(C)OC(=O)NC1=CC=C(C=C1)CC(=O)CP(=O)(OC)OC
InChI:	InChI=1S/C16H24NO6P/c1-16(2,3)23-15(19)17-13-8-6-12(7-9-13)10-14(18)11-24(20,21-4)22-5/h6-9H,10-11H2,1-5H3,(H,17,19)
InChI Key:	ZALILTZJEZWNEH-UHFFFAOYSA-N
References:	Chung, J., et al. U.S. Pat. Appl. Publ., US 20150087832 A1 20150326 (2015).

Complexity:	471
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	357.13412448
Formal Charge:	0
Heavy Atom Count:	24
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	357.13412448
Rotatable Bond Count:	9
Topological Polar Surface Area:	90.9Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4