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

• ChemBase ID: 815255
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: C(=O)(CCN1CC(N(CC1)C(=O)OC(C)(C)C)C)O
• Canonical SMILES: OC(=O)CCN1CCN(C(C1)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-10-9-14(6-5-11(16)17)7-8-15(10)12(18)19-13(2,3)4/h10H,5-9H2,1-4H3,(H,16,17)
• InChIKey: HDGGNRDBQUUAMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060813-90-2

CALCULATED PROPERTIES

• Acid pKa: 3.317029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6250708
• LogD (pH = 7.4): -1.7785587
• Log P: -1.628434
• Molar Refractivity: 70.9414 cm^3
• Polarizability: 27.940956 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%