1-[3-(furan-2-yl)-4-methylpentyl]pyrrolidine-2,5-dione

• ChemBase ID: 196773
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(C(=O)CCC1=O)CCC(c1occc1)C(C)C
• Canonical SMILES: CC(C(c1ccco1)CCN1C(=O)CCC1=O)C
• InChI: InChI=1S/C14H19NO3/c1-10(2)11(12-4-3-9-18-12)7-8-15-13(16)5-6-14(15)17/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: YVFGGOUYIUZARZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(furan-2-yl)-4-methylpentyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[3-(furan-2-yl)-4-methylpentyl]pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164252683
• PubChem CID: 5158310

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.6888072
• LogD (pH = 7.4): 1.6888072
• Log P: 1.6888072
• Molar Refractivity: 67.3128 cm^3
• Polarizability: 26.17755 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds