1-[carboxylato(methyl)amino]pyrrolidine-2,5-dione

• ChemBase ID: 797518
• Molecular Formular: C6H7N2O4-
• Molecular Mass: 171.13078
• Monoisotopic Mass: 171.04058171
• SMILES: N(C(=O)[O-])(C)N1C(=O)CCC1=O
• Canonical SMILES: [O-]C(=O)N(N1C(=O)CCC1=O)C
• InChI: InChI=1S/C6H8N2O4/c1-7(6(11)12)8-4(9)2-3-5(8)10/h2-3H2,1H3,(H,11,12)/p-1
• InChIKey: XNMDTRBCRPPMIY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[carboxylato(methyl)amino]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[carboxylato(methyl)amino]pyrrolidine-2,5-dione
• Synonyms: N-Succinimidyl-N-methylcarbamate

Database IDs

• CAS Number: 18342-66-0

CALCULATED PROPERTIES

• Acid pKa: 3.1898265
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.1726913
• LogD (pH = 7.4): -4.333063
• Log P: -0.8858478
• Molar Refractivity: 47.7356 cm^3
• Polarizability: 14.147351 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%