1-[(tert-butoxy)carbonyl]-5-oxopiperazine-2-carboxylic acid

• ChemBase ID: 802580
• Molecular Formular: C10H16N2O5
• Molecular Mass: 244.24444
• Monoisotopic Mass: 244.10592162
• SMILES: C1(CNC(=O)CN1C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C1NCC(N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C10H16N2O5/c1-10(2,3)17-9(16)12-5-7(13)11-4-6(12)8(14)15/h6H,4-5H2,1-3H3,(H,11,13)(H,14,15)
• InChIKey: PYQDNNRESXVUND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-5-oxopiperazine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-5-oxopiperazine-2-carboxylic acid
• Synonyms: 1-TERT-BUTOXYCARBONYL-5-OXO-PIPERAZINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7063465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2892294
• LogD (pH = 7.4): -3.7994595
• Log P: -0.496554
• Molar Refractivity: 56.3529 cm^3
• Polarizability: 22.254992 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%