2-{4-[(tert-butoxy)carbonyl]-2-oxopiperazin-1-yl}acetic acid

• ChemBase ID: 277948
• Molecular Formular: C11H18N2O5
• Molecular Mass: 258.27102
• Monoisotopic Mass: 258.12157169
• SMILES: C(=O)(N1CC(=O)N(CC(=O)O)CC1)OC(C)(C)C
• Canonical SMILES: OC(=O)CN1CCN(CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O5/c1-11(2,3)18-10(17)13-5-4-12(7-9(15)16)8(14)6-13/h4-7H2,1-3H3,(H,15,16)
• InChIKey: QHPTYSXSHRLTHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]-2-oxopiperazin-1-yl}acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)-2-oxopiperazin-1-yl]acetic acid
• Synonyms: 2-{4-[(tert-butoxy)carbonyl]-2-oxopiperazin-1-yl}acetic acid; 4-Carboxymethyl-3-oxo-piperazine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 549506-47-0
• MDL Number: MFCD04115297
• PubChem SID: 164333858
• PubChem CID: 17040175

CALCULATED PROPERTIES

• Acid pKa: 3.279358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6872602
• LogD (pH = 7.4): -3.9152257
• Log P: -0.48483422
• Molar Refractivity: 61.5043 cm^3
• Polarizability: 24.06846 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.921

Product Information

• Purity: 95%; 97%