1-{2-[(2,2-dimethyloxan-4-yl)amino]ethyl}pyrrolidine-2,5-dione

• ChemBase ID: 220648
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: N1(C(=O)CCC1=O)CCNC1CC(OCC1)(C)C
• Canonical SMILES: O=C1CCC(=O)N1CCNC1CCOC(C1)(C)C
• InChI: InChI=1S/C13H22N2O3/c1-13(2)9-10(5-8-18-13)14-6-7-15-11(16)3-4-12(15)17/h10,14H,3-9H2,1-2H3
• InChIKey: HWWNAAWYWOSRSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2,2-dimethyloxan-4-yl)amino]ethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-{2-[(2,2-dimethyloxan-4-yl)amino]ethyl}pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164276558
• PubChem CID: 42648636

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.678739
• LogD (pH = 7.4): -2.7904947
• Log P: -0.47586113
• Molar Refractivity: 67.435 cm^3
• Polarizability: 26.743206 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds