3-(4-Boc-1-piperazinylmethyl)benzeneboronic acid pinacol ester - CAS 883738-19-0

Catalog:	BB061872
Product Name:	3-(4-Boc-1-piperazinylmethyl)benzeneboronic acid pinacol ester
CAS:	883738-19-0
Synonyms:	3-(4-Boc-1-piperazinylmethyl)benzeneboronic acid pinacol ester; tert-butyl 4-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)piperazine-1-carboxylate; tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate; 3-((4-Boc-piperazine)methyl) phenylboronic-acid pinacol ester; tert-butyl 4-{[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine-1-carboxylate

Technical Data

IUPAC Name:	tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
Molecular Weight:	402.34
Molecular Formula:	C22H35BN2O4
Canonical SMILES:	B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CN3CCN(CC3)C(=O)OC(C)(C)C
InChI:	InChI=1S/C22H35BN2O4/c1-20(2,3)27-19(26)25-13-11-24(12-14-25)16-17-9-8-10-18(15-17)23-28-21(4,5)22(6,7)29-23/h8-10,15H,11-14,16H2,1-7H3
InChI Key:	KBHWOVSSXKGKLY-UHFFFAOYSA-N

Complexity:	566
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	402.2689878
Formal Charge:	0
Heavy Atom Count:	29
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	402.2689878
Rotatable Bond Count:	5
Topological Polar Surface Area:	51.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0