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

• ChemBase ID: 815261
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: C(=O)(CCN1C(CN(CC1)C(=O)OC(C)(C)C)C)O
• Canonical SMILES: OC(=O)CCN1CCN(CC1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-10-9-15(12(18)19-13(2,3)4)8-7-14(10)6-5-11(16)17/h10H,5-9H2,1-4H3,(H,16,17)
• InChIKey: WTDJNKSAVVRASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060813-93-5

CALCULATED PROPERTIES

• Acid pKa: 3.3117378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6215339
• LogD (pH = 7.4): -1.786522
• Log P: -1.6246743
• 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%