3-(2-Propynylaminocarbonyl)phenylboronic acid pinacol ester
Product Information
Molecular Formula
C16H20BNO3
Molecular Weight
285.15
Description
3-(2-Propynylaminocarbonyl)phenylboronic acid pinacol ester is a boronic acid derivative. With capabilities ranging from combating cancer pathology to mitigating diabetic complications and mitigating manifestations of inflammation, it is an important small molecule entity in the field of drug development.
Synonyms
N-(prop-2-yn-1-yl)-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; [3-(Prop-2-ynylamine-1-carbonyl)phenyl]boronic acid pinacol ester; N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; N-(prop-2-yn-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide; 3-(2-Propynylaminocarbonyl)phenylboronic acid pinacol ester
IUPAC Name
N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)NCC#C
InChI
InChI=1S/C16H20BNO3/c1-6-10-18-14(19)12-8-7-9-13(11-12)17-20-15(2,3)16(4,5)21-17/h1,7-9,11H,10H2,2-5H3,(H,18,19)
InChI Key
BJJVNRNPHMBKSF-UHFFFAOYSA-N
Melting Point
90-95 °C
Flash Point
Not applicable
Computed Properties
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
285.1536237 g/mol
Monoisotopic Mass
285.1536237 g/mol
Topological Polar Surface Area
47.6Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
436
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
