ethyl 3-(4-methyl-2,6-dioxopiperazin-1-yl)propanoate

• ChemBase ID: 251837
• Molecular Formular: C10H16N2O4
• Molecular Mass: 228.24504
• Monoisotopic Mass: 228.111007
• SMILES: N1(C(=O)CN(CC1=O)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCN1C(=O)CN(CC1=O)C
• InChI: InChI=1S/C10H16N2O4/c1-3-16-10(15)4-5-12-8(13)6-11(2)7-9(12)14/h3-7H2,1-2H3
• InChIKey: BFVUGPSDFIAOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-methyl-2,6-dioxopiperazin-1-yl)propanoate
• IUPAC Traditional name: ethyl 3-(4-methyl-2,6-dioxopiperazin-1-yl)propanoate
• Synonyms: ethyl 3-(4-methyl-2,6-dioxopiperazin-1-yl)propanoate

Database IDs

• MDL Number: MFCD07838451
• PubChem SID: 164307747
• PubChem CID: 7131925

CALCULATED PROPERTIES

• Acid pKa: 18.867388
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0134406
• LogD (pH = 7.4): -1.0075539
• Log P: -1.0074784
• Molar Refractivity: 56.1001 cm^3
• Polarizability: 22.094088 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.982

Product Information

• Purity: 95%