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126937-42-6 | 1,2,4-Piperazinetricarboxylic acid, 4-(1,1-dimethylethyl) 2-methyl 1-(phenylmethyl) ester
CAS No: 126937-42-6 Catalog No: AG000WFO MDL No:MFCD03426296
Product Description
Catalog Number:
AG000WFO
Chemical Name:
1,2,4-Piperazinetricarboxylic acid, 4-(1,1-dimethylethyl) 2-methyl 1-(phenylmethyl) ester
CAS Number:
126937-42-6
Molecular Formula:
C19H26N2O6
Molecular Weight:
378.4195
MDL Number:
MFCD03426296
IUPAC Name:
1-O-benzyl 4-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate
InChI:
InChI=1S/C19H26N2O6/c1-19(2,3)27-17(23)20-10-11-21(15(12-20)16(22)25-4)18(24)26-13-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3
InChI Key:
FUMOVDZJNXKHJM-UHFFFAOYSA-N
SMILES:
COC(=O)C1CN(CCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
Properties
Complexity:
539
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
378.179g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
378.425g/mol
Monoisotopic Mass:
378.179g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
85.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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