1,3-Piperazinedicarboxylicacid, 1-(phenylmethyl) ester (64172-98-1)

The N-4-Cbz-2-piperazinecarboxylic acid, with the CAS registry number 64172-98-1, is also known as Piperazine-1,3-dicarboxylic acid 1-benzyl ester. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C₁₃H₁₆N₂O₄ and molecular weight is 264.28. Its IUPAC name and systematic name are the same which is called (2R)-4-phenylmethoxycarbonylpiperazin-1-ium-2-carboxylate.

Physical properties of N-4-Cbz-2-piperazinecarboxylic acid: (1)ACD/LogP: 0.88; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 6; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 59.08 Å²; (10)Index of Refraction: 1.569; (11)Molar Refractivity: 66.9 cm³; (12)Molar Volume: 204.1 cm³; (13)Surface Tension: 54.6 dyne/cm; (14)Density: 1.294 g/cm³; (15)Flash Point: 235.1 °C; (16)Enthalpy of Vaporization: 76.56 kJ/mol; (17)Boiling Point: 465.1 °C at 760 mmHg; (18)Vapour Pressure: 1.88E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CN(CC([NH2+]1)C(=O)[O-])C(=O)OCC2=CC=CC=C2
(2)Isomeric SMILES: C1CN(C[C@@H]([NH2+]1)C(=O)[O-])C(=O)OCC2=CC=CC=C2
(3)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-/m1/s1
(4)InChIKey: ARLOIFJEXPDJGV-LLVKDONJSA-N