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1261230-14-1 | 4-(6-Bromo-pyridin-2-yl)-piperazine-1,3-dicarboxylic acid 1-tert-butyl ester
CAS No: 1261230-14-1 Catalog No: AG01F48N MDL No:
Product Description
Catalog Number:
AG01F48N
Chemical Name:
4-(6-Bromo-pyridin-2-yl)-piperazine-1,3-dicarboxylic acid 1-tert-butyl ester
CAS Number:
1261230-14-1
Molecular Formula:
C15H20BrN3O4
Molecular Weight:
386.2410
IUPAC Name:
1-(6-bromopyridin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
InChI:
InChI=1S/C15H20BrN3O4/c1-15(2,3)23-14(22)18-7-8-19(10(9-18)13(20)21)12-6-4-5-11(16)17-12/h4-6,10H,7-9H2,1-3H3,(H,20,21)
InChI Key:
HJEPDBNIPDIXEW-UHFFFAOYSA-N
SMILES:
Brc1cccc(n1)N1CCN(CC1C(=O)O)C(=O)OC(C)(C)C
Properties
Complexity:
455
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
385.064g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
386.246g/mol
Monoisotopic Mass:
385.064g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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