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885274-31-7 | 1-Piperazineaceticacid, a-(2-cyanophenyl)-4-[(1,1-dimethylethoxy)carbonyl]-
CAS No: 885274-31-7 Catalog No: AG0047KS MDL No:MFCD06659347
Product Description
Catalog Number:
AG0047KS
Chemical Name:
1-Piperazineaceticacid, a-(2-cyanophenyl)-4-[(1,1-dimethylethoxy)carbonyl]-
CAS Number:
885274-31-7
Molecular Formula:
C18H23N3O4
Molecular Weight:
345.3929
MDL Number:
MFCD06659347
IUPAC Name:
2-(2-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
InChI:
InChI=1S/C18H23N3O4/c1-18(2,3)25-17(24)21-10-8-20(9-11-21)15(16(22)23)14-7-5-4-6-13(14)12-19/h4-7,15H,8-11H2,1-3H3,(H,22,23)
InChI Key:
XOOZIOBTTGKRJZ-UHFFFAOYSA-N
SMILES:
N#Cc1ccccc1C(N1CCN(CC1)C(=O)OC(C)(C)C)C(=O)O
Properties
Complexity:
540
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.169g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
345.399g/mol
Monoisotopic Mass:
345.169g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
93.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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