2-[(3S)-4-[(tert-butoxy)carbonyl]-3-phenylpiperazin-1-yl]acetic acid

• ChemBase ID: 815220
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(C(=O)O)N1C[C@@H](N(CC1)C(=O)OC(C)(C)C)c1ccccc1
• Canonical SMILES: OC(=O)CN1CCN([C@H](C1)c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-10-9-18(12-15(20)21)11-14(19)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,20,21)/t14-/m1/s1
• InChIKey: SRENBUWVLIVFAS-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-4-[(tert-butoxy)carbonyl]-3-phenylpiperazin-1-yl]acetic acid
• IUPAC Traditional name: [(3S)-4-(tert-butoxycarbonyl)-3-phenylpiperazin-1-yl]acetic acid
• Synonyms: (S)-2-(4-(tert-butoxycarbonyl)-3-phenylpiperazin-1-yl)acetic acid

Database IDs

• CAS Number: 1060813-70-8

CALCULATED PROPERTIES

• Acid pKa: 1.2539986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51340824
• LogD (pH = 7.4): -0.60024977
• Log P: -0.51257855
• Molar Refractivity: 86.106 cm^3
• Polarizability: 33.81135 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%