(2R)-4-[(benzyloxy)carbonyl]-1-[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid

• ChemBase ID: 800262
• Molecular Formular: C18H24N2O6
• Molecular Mass: 364.39296
• Monoisotopic Mass: 364.1634365
• SMILES: [C@@H]1(CN(CCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CN(CCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H24N2O6/c1-18(2,3)26-17(24)20-10-9-19(11-14(20)15(21)22)16(23)25-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)/t14-/m1/s1
• InChIKey: SREPAMKILVVDSP-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-[(benzyloxy)carbonyl]-1-[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: (2R)-4-[(benzyloxy)carbonyl]-1-(tert-butoxycarbonyl)piperazine-2-carboxylic acid
• Synonyms: (R)-Piperazine-1,2,4-tricarboxylic acid 4-benzyl ester 1-tert-butyl ester

Database IDs

• CAS Number: 138775-02-7

CALCULATED PROPERTIES

• Acid pKa: 3.6909437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39047647
• LogD (pH = 7.4): -1.1110669
• Log P: 2.1980324
• Molar Refractivity: 92.0759 cm^3
• Polarizability: 36.108807 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%