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

• ChemBase ID: 182494
• Molecular Formular: C17H17NO6
• Molecular Mass: 331.31998
• Monoisotopic Mass: 331.10558727
• SMILES: N1([C@H](C(=O)O)CCC1)C(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C17H17NO6/c1-10-7-16(20)24-14-8-11(4-5-12(10)14)23-9-15(19)18-6-2-3-13(18)17(21)22/h4-5,7-8,13H,2-3,6,9H2,1H3,(H,21,22)/t13-/m0/s1
• InChIKey: TWRFZSVEWADLBU-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238404
• PubChem CID: 2321084

CALCULATED PROPERTIES

• Acid pKa: 3.213428
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.125457
• LogD (pH = 7.4): -2.3038378
• Log P: 1.1392128
• Molar Refractivity: 83.3649 cm^3
• Polarizability: 32.197544 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Rare Derivatives of Natural Compounds