1-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase ID: 197317
• Molecular Formular: C16H27NO3
• Molecular Mass: 281.39048
• Monoisotopic Mass: 281.19909373
• SMILES: N1(C(=O)CCC1=O)CCC1(CC(OCC1)(C)C)C(C)C
• Canonical SMILES: O=C1CCC(=O)N1CCC1(CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C16H27NO3/c1-12(2)16(8-10-20-15(3,4)11-16)7-9-17-13(18)5-6-14(17)19/h12H,5-11H2,1-4H3
• InChIKey: SEJCUEKVGQTFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253227
• PubChem CID: 3469421

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7473929
• LogD (pH = 7.4): 1.7473929
• Log P: 1.7473929
• Molar Refractivity: 77.8313 cm^3
• Polarizability: 30.722328 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds