(2R)-1-{[3-(2-fluorophenoxy)-7-hydroxy-4-oxo-4H-chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 183494
• Molecular Formular: C21H18FNO6
• Molecular Mass: 399.3691232
• Monoisotopic Mass: 399.11181552
• SMILES: c1(c2c(c(=O)c(co2)Oc2c(F)cccc2)ccc1O)CN1[C@@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@H]1CCCN1Cc1c(O)ccc2c1occ(c2=O)Oc1ccccc1F
• InChI: InChI=1S/C21H18FNO6/c22-14-4-1-2-6-17(14)29-18-11-28-20-12(19(18)25)7-8-16(24)13(20)10-23-9-3-5-15(23)21(26)27/h1-2,4,6-8,11,15,24H,3,5,9-10H2,(H,26,27)/t15-/m1/s1
• InChIKey: YTALDJDWADFXGM-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{[3-(2-fluorophenoxy)-7-hydroxy-4-oxo-4H-chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-{[3-(2-fluorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164239404
• PubChem CID: 6571847

CALCULATED PROPERTIES

• Acid pKa: 0.69865686
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.11495485
• LogD (pH = 7.4): -1.513668
• Log P: 0.36896133
• Molar Refractivity: 101.6263 cm^3
• Polarizability: 38.598083 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds