trifluoroacetic acid 3-(4-fluorophenyl)-4-oxo-4H-chromen-7-yl (2S)-pyrrolidine-2-carboxylate

• ChemBase ID: 209149
• Molecular Formular: C22H17F4NO6
• Molecular Mass: 467.3670928
• Monoisotopic Mass: 467.09920015
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H]1NCCC1)cc2)c1ccc(cc1)F.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C([C@@H]1CCCN1)Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H16FNO4.C2HF3O2/c21-13-5-3-12(4-6-13)16-11-25-18-10-14(7-8-15(18)19(16)23)26-20(24)17-2-1-9-22-17;3-2(4,5)1(6)7/h3-8,10-11,17,22H,1-2,9H2;(H,6,7)/t17-;/m0./s1
• InChIKey: YQDVGUWGBFOONW-LMOVPXPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroacetic acid 3-(4-fluorophenyl)-4-oxo-4H-chromen-7-yl (2S)-pyrrolidine-2-carboxylate
• IUPAC Traditional name: trifluoroacetic acid 3-(4-fluorophenyl)-4-oxochromen-7-yl (2S)-pyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 164265059
• PubChem CID: 52994072

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7604697
• LogD (pH = 7.4): 3.0832944
• Log P: 3.2137356
• Molar Refractivity: 92.5096 cm^3
• Polarizability: 35.699703 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CF3COOH
• Classification: Rare Derivatives of Natural Compounds