(2S)-2-({[3-(4-fluorophenoxy)-4-oxo-4H-chromen-7-yl]oxy}carbonyl)pyrrolidin-1-ium trifluoroacetate

• ChemBase ID: 181925
• Molecular Formular: C22H17F4NO7
• Molecular Mass: 483.3664928
• Monoisotopic Mass: 483.09411477
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H]1[NH2+]CCC1)cc2)Oc1ccc(F)cc1.C(C(=O)[O-])(F)(F)F
• Canonical SMILES: [O-]C(=O)C(F)(F)F.O=C([C@@H]1CCC[NH2+]1)Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)F
• InChI: InChI=1S/C20H16FNO5.C2HF3O2/c21-12-3-5-13(6-4-12)26-18-11-25-17-10-14(7-8-15(17)19(18)23)27-20(24)16-2-1-9-22-16;3-2(4,5)1(6)7/h3-8,10-11,16,22H,1-2,9H2;(H,6,7)/t16-;/m0./s1
• InChIKey: VTXJZDWJPNORAP-NTISSMGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[3-(4-fluorophenoxy)-4-oxo-4H-chromen-7-yl]oxy}carbonyl)pyrrolidin-1-ium trifluoroacetate
• IUPAC Traditional name: (2S)-2-({[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy}carbonyl)pyrrolidin-1-ium trifluoroacetate

Database IDs

• PubChem SID: 164237835
• PubChem CID: 52993219

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6538601
• LogD (pH = 7.4): 2.9734457
• Log P: 3.102676
• Molar Refractivity: 105.6997 cm^3
• Polarizability: 36.291595 Å^3
• Polar Surface Area: 78.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CF3COO-
• Classification: Rare Derivatives of Natural Compounds