(2S)-4-[(tert-butoxy)carbonyl]-6-oxopiperazine-2-carboxylic acid

• ChemBase ID: 797147
• Molecular Formular: C10H16N2O5
• Molecular Mass: 244.24444
• Monoisotopic Mass: 244.10592162
• SMILES: [C@H]1(CN(CC(=O)N1)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C1CN(C[C@H](N1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H16N2O5/c1-10(2,3)17-9(16)12-4-6(8(14)15)11-7(13)5-12/h6H,4-5H2,1-3H3,(H,11,13)(H,14,15)/t6-/m0/s1
• InChIKey: OLXJXLAQYMROED-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(tert-butoxy)carbonyl]-6-oxopiperazine-2-carboxylic acid
• IUPAC Traditional name: (2S)-4-(tert-butoxycarbonyl)-6-oxopiperazine-2-carboxylic acid
• Synonyms: (S)-4-(tert-Butoxycarbonyl)-6-oxopiperazine-2-carboxylic acid; (S)-5-OXO-PIPERAZINE-1,3-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER

Database IDs

• CAS Number: 1240586-09-7

CALCULATED PROPERTIES

• Acid pKa: 3.7107692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2849562
• LogD (pH = 7.4): -3.797664
• 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: 97%; 98%