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

• ChemBase ID: 201096
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N1[C@@H](C(=O)O)CCC1)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@H]1CCCN1C(=O)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C24H23NO6/c1-15-18-10-9-17(30-14-22(26)25-11-5-8-20(25)23(27)28)13-21(18)31-24(29)19(15)12-16-6-3-2-4-7-16/h2-4,6-7,9-10,13,20H,5,8,11-12,14H2,1H3,(H,27,28)/t20-/m1/s1
• InChIKey: ZXKZWCICKGRYPF-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257006
• PubChem CID: 6569638

CALCULATED PROPERTIES

• Acid pKa: 3.2099934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8452354
• LogD (pH = 7.4): -0.33053246
• Log P: 3.113136
• Molar Refractivity: 112.418 cm^3
• Polarizability: 43.55913 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds