(2R)-1-{[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 182603
• Molecular Formular: C21H18FNO6
• Molecular Mass: 399.3691232
• Monoisotopic Mass: 399.11181552
• SMILES: c12c(c(CN3[C@@H](C(=O)O)CCC3)c(cc2O)O)occ(c1=O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)[C@H]1CCCN1Cc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)F)O
• InChI: InChI=1S/C21H18FNO6/c22-12-5-3-11(4-6-12)14-10-29-20-13(9-23-7-1-2-15(23)21(27)28)16(24)8-17(25)18(20)19(14)26/h3-6,8,10,15,24-25H,1-2,7,9H2,(H,27,28)/t15-/m1/s1
• InChIKey: ZIFSINOWVDGDEJ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-{[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164238513
• PubChem CID: 6568828

CALCULATED PROPERTIES

• Acid pKa: 0.6230037
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.5141183
• LogD (pH = 7.4): -0.91758925
• Log P: 0.82853454
• Molar Refractivity: 101.832 cm^3
• Polarizability: 38.597202 Å^3
• Polar Surface Area: 107.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds