(2R)-1-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 200475
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N1[C@@H](C(=O)O)CCC1)C)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CCC[C@@H]2C(=O)O)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H21NO6/c1-10-7-14(17-11(2)12(3)19(24)26-15(17)8-10)25-9-16(21)20-6-4-5-13(20)18(22)23/h7-8,13H,4-6,9H2,1-3H3,(H,22,23)/t13-/m1/s1
• InChIKey: QHINZRLGOWBIBL-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164256385
• PubChem CID: 6569514

CALCULATED PROPERTIES

• Acid pKa: 3.1469347
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2787933
• LogD (pH = 7.4): -1.4061347
• Log P: 2.0481846
• Molar Refractivity: 92.7632 cm^3
• Polarizability: 35.782604 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds