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Home > Boronic Acids > 1253569-01-5
1253569-01-5 | 1-Piperazinecarboxylic acid, 4-[(5-borono-6-fluoro-3-pyridinyl)methyl]-, 1-(1,1-dimethylethyl) ester
CAS No: 1253569-01-5 Catalog No: AG000NII MDL No:
Product Description
Catalog Number:
AG000NII
Chemical Name:
1-Piperazinecarboxylic acid, 4-[(5-borono-6-fluoro-3-pyridinyl)methyl]-, 1-(1,1-dimethylethyl) ester
CAS Number:
1253569-01-5
Molecular Formula:
C15H23BFN3O4
Molecular Weight:
339.1702
IUPAC Name:
[2-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridin-3-yl]boronic acid
InChI:
InChI=1S/C15H23BFN3O4/c1-15(2,3)24-14(21)20-6-4-19(5-7-20)10-11-8-12(16(22)23)13(17)18-9-11/h8-9,22-23H,4-7,10H2,1-3H3
InChI Key:
PMXPAGSGEARALL-UHFFFAOYSA-N
SMILES:
O=C(N1CCN(CC1)Cc1cnc(c(c1)B(O)O)F)OC(C)(C)C
Properties
Complexity:
427
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
339.177g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
339.174g/mol
Monoisotopic Mass:
339.177g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
86.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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