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

• ChemBase ID: 799278
• Molecular Formular: C11H20N2O4
• Molecular Mass: 244.2875
• Monoisotopic Mass: 244.14230713
• SMILES: C(C(=O)O)C1CNCCN1C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CC1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)13-5-4-12-7-8(13)6-9(14)15/h8,12H,4-7H2,1-3H3,(H,14,15)
• InChIKey: FUHKKGGWEFAHDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1369141-61-6

CALCULATED PROPERTIES

• Acid pKa: 4.1734195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1399057
• LogD (pH = 7.4): -2.2108006
• Log P: -2.1312928
• Molar Refractivity: 60.8981 cm^3
• Polarizability: 24.284832 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%