(2S)-1-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 200492
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OC)CC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C19H21NO6/c1-10-12-6-7-15(25-3)11(2)17(12)26-19(24)13(10)9-16(21)20-8-4-5-14(20)18(22)23/h6-7,14H,4-5,8-9H2,1-3H3,(H,22,23)/t14-/m0/s1
• InChIKey: QSMWBKZZGXMYCO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164256402
• PubChem CID: 6351481

CALCULATED PROPERTIES

• Acid pKa: 3.3676808
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42392048
• LogD (pH = 7.4): -1.7163327
• Log P: 1.6945283
• Molar Refractivity: 92.945 cm^3
• Polarizability: 35.78295 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