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181956-25-2 | 1,3-Piperazinedicarboxylic acid, 4-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester
CAS No: 181956-25-2 Catalog No: AG00238S MDL No:MFCD09800391
Product Description
Catalog Number:
AG00238S
Chemical Name:
1,3-Piperazinedicarboxylic acid, 4-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester
CAS Number:
181956-25-2
Molecular Formula:
C17H23N2O4-
Molecular Weight:
319.3755
MDL Number:
MFCD09800391
IUPAC Name:
1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
InChI:
InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-10-9-18(14(12-19)15(20)21)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,20,21)
InChI Key:
VLRKCGUUHDUPDO-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C1CN(CCN1Cc1ccccc1)C(=O)OC(C)(C)C
Properties
Complexity:
427
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
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:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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