2-{3-benzyl-4-[(tert-butoxy)carbonyl]piperazin-1-yl}acetic acid

• ChemBase ID: 815231
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C(C(=O)O)N1CC(N(CC1)C(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1Cc1ccccc1)CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)20-10-9-19(13-16(21)22)12-15(20)11-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,21,22)
• InChIKey: QKHLXYXDVJTCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-benzyl-4-[(tert-butoxy)carbonyl]piperazin-1-yl}acetic acid
• IUPAC Traditional name: [3-benzyl-4-(tert-butoxycarbonyl)piperazin-1-yl]acetic acid
• Synonyms: 2-(3-benzyl-4-(tert-butoxycarbonyl)piperazin-1-yl)acetic acid

Database IDs

• CAS Number: 1060813-75-3

CALCULATED PROPERTIES

• Acid pKa: 1.2921814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22163606
• LogD (pH = 7.4): -0.3147752
• Log P: -0.22073717
• Molar Refractivity: 90.861 cm^3
• Polarizability: 35.650486 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%