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1245643-13-3 | 1,2-Piperazinedicarboxylic acid, 4-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester, (2R)-
CAS No: 1245643-13-3 Catalog No: AG000M8J MDL No:MFCD12755495
Product Description
Catalog Number:
AG000M8J
Chemical Name:
1,2-Piperazinedicarboxylic acid, 4-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester, (2R)-
CAS Number:
1245643-13-3
Molecular Formula:
C17H23N2O4-
Molecular Weight:
319.3755
MDL Number:
MFCD12755495
IUPAC Name:
(2R)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
InChI:
InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-10-9-18(12-14(19)15(20)21)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,20,21)/t14-/m1/s1
InChI Key:
ZGEORLKSWXAMBW-CQSZACIVSA-N
SMILES:
[O-]C(=O)[C@H]1CN(CCN1C(=O)OC(C)(C)C)Cc1ccccc1
Properties
Complexity:
427
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
320.174g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
320.389g/mol
Monoisotopic Mass:
320.174g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
70.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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