2-{1-[(tert-butoxy)carbonyl]-3-oxopiperazin-2-yl}acetic acid

• ChemBase ID: 811897
• Molecular Formular: C11H18N2O5
• Molecular Mass: 258.27102
• Monoisotopic Mass: 258.12157169
• SMILES: C1(C(=O)NCCN1C(=O)OC(C)(C)C)CC(=O)O
• Canonical SMILES: O=C(N1CCNC(=O)C1CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O5/c1-11(2,3)18-10(17)13-5-4-12-9(16)7(13)6-8(14)15/h7H,4-6H2,1-3H3,(H,12,16)(H,14,15)
• InChIKey: GVTOUAJILWSKTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(tert-butoxy)carbonyl]-3-oxopiperazin-2-yl}acetic acid
• IUPAC Traditional name: [1-(tert-butoxycarbonyl)-3-oxopiperazin-2-yl]acetic acid
• Synonyms: 2-CARBOXYMETHYL-3-OXO-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 863307-54-4

CALCULATED PROPERTIES

• Acid pKa: 4.251693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5294319
• LogD (pH = 7.4): -3.2571685
• Log P: -0.25954127
• Molar Refractivity: 61.0523 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%