benzyl N-[1-oxo-1-(3-oxopiperazin-1-yl)propan-2-yl]carbamate

• ChemBase ID: 264010
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: N1(C(=O)C(NC(=O)OCc2ccccc2)C)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)C(NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C15H19N3O4/c1-11(14(20)18-8-7-16-13(19)9-18)17-15(21)22-10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,16,19)(H,17,21)
• InChIKey: MRAXFRZZXXZOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[1-oxo-1-(3-oxopiperazin-1-yl)propan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[1-oxo-1-(3-oxopiperazin-1-yl)propan-2-yl]carbamate
• Synonyms: benzyl N-[1-oxo-1-(3-oxopiperazin-1-yl)propan-2-yl]carbamate

Database IDs

• MDL Number: MFCD13196229
• PubChem SID: 164319920
• PubChem CID: 45792473

CALCULATED PROPERTIES

• Acid pKa: 13.2883215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.05249913
• LogD (pH = 7.4): -0.052499622
• Log P: -0.052499123
• Molar Refractivity: 78.6274 cm^3
• Polarizability: 30.552332 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.465

Product Information

• Purity: 95%