(3R)-3-aminopyrrolidine-2,5-dione

• ChemBase ID: 3162
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: N[C@@H]1CC(=O)NC1=O
• Canonical SMILES: O=C1C[C@H](C(=O)N1)N
• InChI: InChI=1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)/t2-/m1/s1
• InChIKey: YDNMHDRXNOHCJH-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-aminopyrrolidine-2,5-dione
• IUPAC Traditional name: @3-aminosuccinimide
• Synonyms: 3-Aminosuccinimide

Database IDs

• PubChem SID: 160966606; 46504449
• PubChem CID: 32017976

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.698895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8820455
• LogD (pH = 7.4): -1.873421
• Log P: -1.8155118
• Molar Refractivity: 25.2771 cm^3
• Polarizability: 10.275481 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.82
• LOG S: 0.47
• Solubility (Water): 3.40e+02 g/l

DETAILS

DrugBank - DB03487

Drug information: experimental