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886767-61-9 | 1-Piperazinecarboxylicacid, 3-(3-bromophenyl)-, 1,1-dimethylethyl ester
CAS No: 886767-61-9 Catalog No: AG0047GM MDL No:MFCD08686020
Product Description
Catalog Number:
AG0047GM
Chemical Name:
1-Piperazinecarboxylicacid, 3-(3-bromophenyl)-, 1,1-dimethylethyl ester
CAS Number:
886767-61-9
Molecular Formula:
C15H21BrN2O2
Molecular Weight:
341.2434
MDL Number:
MFCD08686020
IUPAC Name:
tert-butyl 3-(3-bromophenyl)piperazine-1-carboxylate
InChI:
InChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-8-7-17-13(10-18)11-5-4-6-12(16)9-11/h4-6,9,13,17H,7-8,10H2,1-3H3
InChI Key:
GBSJUGQKOBCQRZ-UHFFFAOYSA-N
SMILES:
Brc1cccc(c1)C1NCCN(C1)C(=O)OC(C)(C)C
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
340.079g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
341.249g/mol
Monoisotopic Mass:
340.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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