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

• ChemBase ID: 800261
• Molecular Formular: C18H24N2O6
• Molecular Mass: 364.39296
• Monoisotopic Mass: 364.1634365
• SMILES: [C@H]1(CN(CCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(CCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H24N2O6/c1-18(2,3)26-16(23)19-9-10-20(14(11-19)15(21)22)17(24)25-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)/t14-/m0/s1
• InChIKey: MKXMXZZARNRMMQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 150407-69-5

CALCULATED PROPERTIES

• Acid pKa: 3.771656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4684571
• LogD (pH = 7.4): -1.0771378
• 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: 98%