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885273-07-4 | 1-Piperazineaceticacid, a-(3-bromophenyl)-4-[(1,1-dimethylethoxy)carbonyl]-
CAS No: 885273-07-4 Catalog No: AG00472Q MDL No:MFCD06659339
Product Description
Catalog Number:
AG00472Q
Chemical Name:
1-Piperazineaceticacid, a-(3-bromophenyl)-4-[(1,1-dimethylethoxy)carbonyl]-
CAS Number:
885273-07-4
Molecular Formula:
C17H23BrN2O4
Molecular Weight:
399.2795
MDL Number:
MFCD06659339
IUPAC Name:
2-(3-bromophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
InChI:
InChI=1S/C17H23BrN2O4/c1-17(2,3)24-16(23)20-9-7-19(8-10-20)14(15(21)22)12-5-4-6-13(18)11-12/h4-6,11,14H,7-10H2,1-3H3,(H,21,22)
InChI Key:
UDCVKKOJQFQQIJ-UHFFFAOYSA-N
SMILES:
Brc1cccc(c1)C(N1CCN(CC1)C(=O)OC(C)(C)C)C(=O)O
Properties
Complexity:
458
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.084g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
399.285g/mol
Monoisotopic Mass:
398.084g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
70.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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