(2S)-2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}carbonyl)pyrrolidin-1-ium trifluoroacetate

• ChemBase ID: 191908
• Molecular Formular: C24H20F3NO8
• Molecular Mass: 507.4127096
• Monoisotopic Mass: 507.11410127
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H]1[NH2+]CCC1)cc2)c1cc2c(OCCO2)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)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H19NO6.C2HF3O2/c24-21-15-5-4-14(29-22(25)17-2-1-7-23-17)11-19(15)28-12-16(21)13-3-6-18-20(10-13)27-9-8-26-18;3-2(4,5)1(6)7/h3-6,10-12,17,23H,1-2,7-9H2;(H,6,7)/t17-;/m0./s1
• InChIKey: MSNUYWQSYXPAHT-LMOVPXPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}carbonyl)pyrrolidin-1-ium trifluoroacetate
• IUPAC Traditional name: (2S)-2-({[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy}carbonyl)pyrrolidin-1-ium trifluoroacetate

Database IDs

• PubChem SID: 164247818
• PubChem CID: 52993730

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1309086
• LogD (pH = 7.4): 2.4537272
• Log P: 2.584166
• Molar Refractivity: 114.6655 cm^3
• Polarizability: 40.295033 Å^3
• Polar Surface Area: 87.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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