3-(cyclohexylcarbamoyl)prop-2-enoic acid - CAS 113467-97-3

Catalog:	BB003186
Product Name:	3-(cyclohexylcarbamoyl)prop-2-enoic acid
CAS:	113467-97-3
Synonyms:	4-(cyclohexylamino)-4-oxo-2-butenoic acid; 4-(cyclohexylamino)-4-oxobut-2-enoic acid

Technical Data

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Computed Properties

IUPAC Name:	4-(cyclohexylamino)-4-oxobut-2-enoic acid
Description:	3-(cyclohexylcarbamoyl)prop-2-enoic acid (CAS# 113467-97-3) is a useful research chemical.
Molecular Weight:	197.234
Molecular Formula:	C10H15NO3
Canonical SMILES:	C1CCC(CC1)NC(=O)C=CC(=O)O
InChI:	InChI=1S/C10H15NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,11,12)(H,13,14)
InChI Key:	DEWAGGNAHQGYBD-UHFFFAOYSA-N
LogP:	1.91640

Publication Number	Title	Priority Date
EP-1625130-A2	Hiv integrase inhibitors	20030428
US-2006211724-A1	Hiv integrase inhibitors	20030428
WO-2004096807-A2	Hiv integrase inhibitors	20030428
US-6314225-B1	Halogen and perhalo-organo substituted N-phenyl (or biphenyl) maleimide	19991123
EP-1155076-A1	In situ preparation of a bis-(benzothiazolesulfen)amide in a polymeric matrix	19990112

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Complexity:	242
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	197.10519334
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	197.10519334
Rotatable Bond Count:	3
Topological Polar Surface Area:	66.4
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	1
XLogP3:	1.1