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

• ChemBase ID: 200237
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N1[C@@H](C(=O)O)CCC1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C19H21NO6/c1-3-12-9-17(22)26-18-11(2)15(7-6-13(12)18)25-10-16(21)20-8-4-5-14(20)19(23)24/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,23,24)/t14-/m1/s1
• InChIKey: OPILUJXCVXAIRR-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256147
• PubChem CID: 6569385

CALCULATED PROPERTIES

• Acid pKa: 3.3489552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.039097935
• LogD (pH = 7.4): -1.3180593
• Log P: 2.097203
• Molar Refractivity: 93.0071 cm^3
• Polarizability: 35.782658 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds