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

• ChemBase ID: 183688
• Molecular Formular: C22H20BrNO6
• Molecular Mass: 474.3013
• Monoisotopic Mass: 473.04739937
• SMILES: c1(c(=O)c2c(c(CN3[C@@H](C(=O)O)CCC3)c(cc2)O)oc1C)Oc1c(Br)cccc1
• Canonical SMILES: OC(=O)[C@H]1CCCN1Cc1c(O)ccc2c1oc(C)c(c2=O)Oc1ccccc1Br
• InChI: InChI=1S/C22H20BrNO6/c1-12-20(30-18-7-3-2-5-15(18)23)19(26)13-8-9-17(25)14(21(13)29-12)11-24-10-4-6-16(24)22(27)28/h2-3,5,7-9,16,25H,4,6,10-11H2,1H3,(H,27,28)/t16-/m1/s1
• InChIKey: LEMOIJJBFSLQAV-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239598
• PubChem CID: 6571895

CALCULATED PROPERTIES

• Acid pKa: 0.7868413
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7079622
• LogD (pH = 7.4): -0.6898968
• Log P: 1.1972162
• Molar Refractivity: 114.8518 cm^3
• Polarizability: 43.548527 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds