(2R)-1-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 200595
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: N1(C(=O)COc2c3c(cc(=O)oc3cc(c2)C)CC)[C@@H](C(=O)O)CCC1
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)N1CCC[C@@H]1C(=O)O)cc(c2)C
• InChI: InChI=1S/C19H21NO6/c1-3-12-9-17(22)26-15-8-11(2)7-14(18(12)15)25-10-16(21)20-6-4-5-13(20)19(23)24/h7-9,13H,3-6,10H2,1-2H3,(H,23,24)/t13-/m1/s1
• InChIKey: NAVWWJGPEUWRJI-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-{2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164256505
• PubChem CID: 6569556

CALCULATED PROPERTIES

• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.1478589
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22891265
• LogD (pH = 7.4): -1.3569696
• Log P: 2.097203
• Molar Refractivity: 93.0071 cm^3
• Polarizability: 35.78272 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds