3-[(3R)-3-benzyl-4-[(tert-butoxy)carbonyl]piperazin-1-yl]propanoic acid

• ChemBase ID: 815303
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C(=O)(CCN1C[C@H](N(CC1)C(=O)OC(C)(C)C)Cc1ccccc1)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H](C1)Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H28N2O4/c1-19(2,3)25-18(24)21-12-11-20(10-9-17(22)23)14-16(21)13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,22,23)/t16-/m1/s1
• InChIKey: XYUGMZWQKOWXGY-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R)-3-benzyl-4-[(tert-butoxy)carbonyl]piperazin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R)-3-benzyl-4-(tert-butoxycarbonyl)piperazin-1-yl]propanoic acid
• Synonyms: (R)-3-(3-benzyl-4-(tert-butoxycarbonyl)piperazin-1-yl)propanoic acid

Database IDs

• CAS Number: 1060814-16-5

CALCULATED PROPERTIES

• Acid pKa: 3.3188498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.028572775
• LogD (pH = 7.4): -0.122250855
• Log P: 0.02515668
• Molar Refractivity: 95.5604 cm^3
• Polarizability: 37.487896 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%