methyl 5-[3-(2-fluorophenyl)pyrrolidin-1-yl]-5-oxopentanoate

• ChemBase ID: 560656
• Molecular Formular: C16H20FNO3
• Molecular Mass: 293.3333032
• Monoisotopic Mass: 293.14272173
• SMILES: N1(C(=O)CCCC(=O)OC)CC(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C16H20FNO3/c1-21-16(20)8-4-7-15(19)18-10-9-12(11-18)13-5-2-3-6-14(13)17/h2-3,5-6,12H,4,7-11H2,1H3
• InChIKey: OTZFXUIGGGWASB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[3-(2-fluorophenyl)pyrrolidin-1-yl]-5-oxopentanoate
• IUPAC Traditional name: methyl 5-[3-(2-fluorophenyl)pyrrolidin-1-yl]-5-oxopentanoate
• Synonyms: methyl 5-[3-(2-fluorophenyl)-1-pyrrolidinyl]-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8796654
• LogD (pH = 7.4): 1.8796655
• Log P: 1.8796655
• Molar Refractivity: 76.8467 cm^3
• Polarizability: 29.686802 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.3
• LOG S: -3.3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6