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

• ChemBase ID: 202785
• Molecular Formular: C17H29NO3
• Molecular Mass: 295.41706
• Monoisotopic Mass: 295.21474379
• SMILES: N1(C(=O)CCC1=O)CCC1(CC(OCC1)(CC)C)C(C)C
• Canonical SMILES: CCC1(C)OCCC(C1)(CCN1C(=O)CCC1=O)C(C)C
• InChI: InChI=1S/C17H29NO3/c1-5-16(4)12-17(13(2)3,9-11-21-16)8-10-18-14(19)6-7-15(18)20/h13H,5-12H2,1-4H3
• InChIKey: NGNHOVOOAUCBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258695
• PubChem CID: 5194601

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2699153
• LogD (pH = 7.4): 2.2699153
• Log P: 2.2699153
• Molar Refractivity: 82.3553 cm^3
• Polarizability: 32.560658 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds