(2R)-1-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 201103
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)N1[C@@H](C(=O)O)CCC1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-3-5-13-10-18(23)27-19-12(2)16(8-7-14(13)19)26-11-17(22)21-9-4-6-15(21)20(24)25/h7-8,10,15H,3-6,9,11H2,1-2H3,(H,24,25)/t15-/m1/s1
• InChIKey: VGBKUEYXIHVZRQ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164257013
• PubChem CID: 6569645

CALCULATED PROPERTIES

• Acid pKa: 3.3488455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40536618
• LogD (pH = 7.4): -0.87351596
• Log P: 2.5417717
• Molar Refractivity: 97.6081 cm^3
• Polarizability: 37.613068 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds