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138812-69-8 | 1,3-Piperazinedicarboxylic acid, 1-(phenylmethyl) ester, (3S)-
CAS No: 138812-69-8 Catalog No: AG0019MB MDL No:MFCD02179109
Product Description
Catalog Number:
AG0019MB
Chemical Name:
1,3-Piperazinedicarboxylic acid, 1-(phenylmethyl) ester, (3S)-
CAS Number:
138812-69-8
Molecular Formula:
C13H15N2O4-
Molecular Weight:
263.2692
MDL Number:
MFCD02179109
IUPAC Name:
(2S)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
InChI:
InChI=1S/C13H16N2O4/c16-12(17)11-8-15(7-6-14-11)13(18)19-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,16,17)/t11-/m0/s1
InChI Key:
ARLOIFJEXPDJGV-NSHDSACASA-N
SMILES:
[O-]C(=O)[C@H]1NCCN(C1)C(=O)OCc1ccccc1
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
264.111g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
264.281g/mol
Monoisotopic Mass:
264.111g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.7
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