1-benzyl-3-(methylamino)pyrrolidine-2,5-dione

• ChemBase ID: 286484
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: N1(C(=O)CC(C1=O)NC)Cc1ccccc1
• Canonical SMILES: CNC1CC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C12H14N2O2/c1-13-10-7-11(15)14(12(10)16)8-9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3
• InChIKey: CZNIRQMVWKWRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(methylamino)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-benzyl-3-(methylamino)pyrrolidine-2,5-dione
• Synonyms: 1-benzyl-3-(methylamino)pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD21602816
• PubChem SID: 180672015
• PubChem CID: 73994875

CALCULATED PROPERTIES

• Acid pKa: 16.991468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2209918
• LogD (pH = 7.4): -0.53976953
• Log P: 0.56521773
• Molar Refractivity: 59.561 cm^3
• Polarizability: 23.454397 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 1.688

Product Information

• Purity: 95%