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

• ChemBase ID: 182359
• Molecular Formular: C21H18FNO5
• Molecular Mass: 383.3697232
• Monoisotopic Mass: 383.1169009
• SMILES: c1(c2c(c(=O)c(co2)c2ccc(cc2)F)ccc1O)CN1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1Cc1c(O)ccc2c1occ(c2=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H18FNO5/c22-13-5-3-12(4-6-13)16-11-28-20-14(19(16)25)7-8-18(24)15(20)10-23-9-1-2-17(23)21(26)27/h3-8,11,17,24H,1-2,9-10H2,(H,26,27)/t17-/m0/s1
• InChIKey: WZOBJNOPFAHZTE-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238269
• PubChem CID: 6351260

CALCULATED PROPERTIES

• Acid pKa: 0.7724327
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.08628977
• LogD (pH = 7.4): -1.338006
• Log P: 0.48058096
• Molar Refractivity: 99.8511 cm^3
• Polarizability: 37.944748 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds