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

• ChemBase ID: 815267
• Molecular Formular: C15H28N2O4
• Molecular Mass: 300.39382
• Monoisotopic Mass: 300.20490739
• SMILES: C(=O)(CCN1CC(N(CC1)C(=O)OC(C)(C)C)C(C)C)O
• Canonical SMILES: OC(=O)CCN1CCN(C(C1)C(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H28N2O4/c1-11(2)12-10-16(7-6-13(18)19)8-9-17(12)14(20)21-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,18,19)
• InChIKey: VDZYMMGKDGZPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060813-96-8

CALCULATED PROPERTIES

• Acid pKa: 3.4755824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7532343
• LogD (pH = 7.4): -0.82616645
• Log P: -0.7532651
• Molar Refractivity: 79.937 cm^3
• Polarizability: 31.604488 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%