2-{1-[(tert-butoxy)carbonyl]-5-oxopiperazin-2-yl}acetic acid

• ChemBase ID: 802588
• Molecular Formular: C11H18N2O5
• Molecular Mass: 258.27102
• Monoisotopic Mass: 258.12157169
• SMILES: C1(CNC(=O)CN1C(=O)OC(C)(C)C)CC(=O)O
• Canonical SMILES: O=C(N1CC(=O)NCC1CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O5/c1-11(2,3)18-10(17)13-6-8(14)12-5-7(13)4-9(15)16/h7H,4-6H2,1-3H3,(H,12,14)(H,15,16)
• InChIKey: PKXIDWWHETUSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(tert-butoxy)carbonyl]-5-oxopiperazin-2-yl}acetic acid
• IUPAC Traditional name: [1-(tert-butoxycarbonyl)-5-oxopiperazin-2-yl]acetic acid
• Synonyms: 2-CARBOXYMETHYL-5-OXO-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 4.257989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6756961
• LogD (pH = 7.4): -3.4049053
• Log P: -0.41173047
• Molar Refractivity: 60.9772 cm^3
• Polarizability: 24.06846 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%