3-(2,2-dimethyloxan-4-yl)-4-methyl-1-(pyrrolidin-1-yl)pentan-1-one

• ChemBase ID: 197466
• Molecular Formular: C17H31NO2
• Molecular Mass: 281.43354
• Monoisotopic Mass: 281.23547924
• SMILES: C(=O)(CC(C1CC(OCC1)(C)C)C(C)C)N1CCCC1
• Canonical SMILES: CC(C(C1CCOC(C1)(C)C)CC(=O)N1CCCC1)C
• InChI: InChI=1S/C17H31NO2/c1-13(2)15(11-16(19)18-8-5-6-9-18)14-7-10-20-17(3,4)12-14/h13-15H,5-12H2,1-4H3
• InChIKey: DDLPTOZJASYTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-4-methyl-1-(pyrrolidin-1-yl)pentan-1-one
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-4-methyl-1-(pyrrolidin-1-yl)pentan-1-one

Database IDs

• PubChem SID: 164253376
• PubChem CID: 3499119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5927753
• LogD (pH = 7.4): 2.5927956
• Log P: 2.5927958
• Molar Refractivity: 82.4823 cm^3
• Polarizability: 32.481808 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds