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Home > Boronic Acids > 864754-13-2
864754-13-2 | 4-(4-Boc-1-piperazinylcarbonyl)benzeneboronic acid pinacol ester
CAS No: 864754-13-2 Catalog No: AG004MQ6 MDL No:MFCD08706021
Product Description
Catalog Number:
AG004MQ6
Chemical Name:
4-(4-Boc-1-piperazinylcarbonyl)benzeneboronic acid pinacol ester
CAS Number:
864754-13-2
Molecular Formula:
C22H33BN2O5
Molecular Weight:
416.3188
MDL Number:
MFCD08706021
IUPAC Name:
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine-1-carboxylate
InChI:
InChI=1S/C22H33BN2O5/c1-20(2,3)28-19(27)25-14-12-24(13-15-25)18(26)16-8-10-17(11-9-16)23-29-21(4,5)22(6,7)30-23/h8-11H,12-15H2,1-7H3
InChI Key:
QPYOLSJFOCIOHK-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)C(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
Properties
Complexity:
628
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
416.248g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
416.325g/mol
Monoisotopic Mass:
416.248g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
68.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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