1-{2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase ID: 203587
• Molecular Formular: C19H33NO3
• Molecular Mass: 323.47022
• Monoisotopic Mass: 323.24604392
• SMILES: N1(C(=O)CCC1=O)CCC1(CC(OCC1)C(C)C)CCC(C)C
• Canonical SMILES: CC(CCC1(CCOC(C1)C(C)C)CCN1C(=O)CCC1=O)C
• InChI: InChI=1S/C19H33NO3/c1-14(2)7-8-19(10-12-23-16(13-19)15(3)4)9-11-20-17(21)5-6-18(20)22/h14-16H,5-13H2,1-4H3
• InChIKey: ANCPIMCKINDVSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-{2-[2-isopropyl-4-(3-methylbutyl)oxan-4-yl]ethyl}pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164259497
• PubChem CID: 3346264

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2434487
• LogD (pH = 7.4): 3.2434487
• Log P: 3.2434487
• Molar Refractivity: 91.3907 cm^3
• Polarizability: 36.239662 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds