(2R)-1-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 199418
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N1[C@@H](C(=O)O)CCC1)C)C
• Canonical SMILES: OC(=O)[C@H]1CCCN1C(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H21NO6/c1-10-11(2)19(24)26-17-12(3)15(7-6-13(10)17)25-9-16(21)20-8-4-5-14(20)18(22)23/h6-7,14H,4-5,8-9H2,1-3H3,(H,22,23)/t14-/m1/s1
• InChIKey: CILMVYLOUANTLX-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164255328
• PubChem CID: 6569026

CALCULATED PROPERTIES

• Acid pKa: 3.347866
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.089153774
• LogD (pH = 7.4): -1.367329
• Log P: 2.0481846
• Molar Refractivity: 92.7632 cm^3
• Polarizability: 35.782543 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