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126937-41-5 | 1,2,4-Piperazinetricarboxylic acid, 4-(1,1-dimethylethyl) 1-(phenylmethyl) ester
CAS No: 126937-41-5 Catalog No: AG000WFP MDL No:MFCD01631192
Product Description
Catalog Number:
AG000WFP
Chemical Name:
1,2,4-Piperazinetricarboxylic acid, 4-(1,1-dimethylethyl) 1-(phenylmethyl) ester
CAS Number:
126937-41-5
Molecular Formula:
C18H23N2O6-
Molecular Weight:
363.3850
MDL Number:
MFCD01631192
IUPAC Name:
4-[(2-methylpropan-2-yl)oxycarbonyl]-1-phenylmethoxycarbonylpiperazine-2-carboxylic acid
InChI:
InChI=1S/C18H24N2O6/c1-18(2,3)26-16(23)19-9-10-20(14(11-19)15(21)22)17(24)25-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)
InChI Key:
MKXMXZZARNRMMQ-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C1CN(CCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
Properties
Complexity:
524
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
364.163g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
364.398g/mol
Monoisotopic Mass:
364.163g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
96.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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