(E)-5-[3-[[(1,1-Dimethylethoxy)carbonyl]amino]phenyl]-2-penten-4-ynoic Acid Methyl Ester - CAS 1346606-47-0

Catalog:	BB067136
Product Name:	(E)-5-[3-[[(1,1-Dimethylethoxy)carbonyl]amino]phenyl]-2-penten-4-ynoic Acid Methyl Ester
CAS:	1346606-47-0
Synonyms:	(E)-5-[3-[[(1,1-Dimethylethoxy)carbonyl]amino]phenyl]-2-penten-4-ynoic Acid Methyl Ester; Ethyl (E)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-en-4-ynoate

Technical Data

IUPAC Name:	ethyl (E)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-en-4-ynoate
Description:	Intermediate in the synthesis of Oxamflatin (O845090).
Molecular Weight:	315.36
Molecular Formula:	C18H21NO4
Canonical SMILES:	CCOC(=O)C=CC#CC1=CC(=CC=C1)NC(=O)OC(C)(C)C
InChI:	InChI=1S/C18H21NO4/c1-5-22-16(20)12-7-6-9-14-10-8-11-15(13-14)19-17(21)23-18(2,3)4/h7-8,10-13H,5H2,1-4H3,(H,19,21)/b12-7+
InChI Key:	ORSYUBVJKITXMK-KPKJPENVSA-N
Solubility:	Dichloromethane, Ethyl Acetate
Appearance:	Pale Yellow Solid

Complexity:	504
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	315.14705815
Formal Charge:	0
Heavy Atom Count:	23
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	315.14705815
Rotatable Bond Count:	7
Topological Polar Surface Area:	64.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5