(2R)-1-[(7-hydroxy-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 183038
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(c2c(c(=O)c(co2)Oc2ccccc2)ccc1O)CN1[C@@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@H]1CCCN1Cc1c(O)ccc2c1occ(c2=O)Oc1ccccc1
• InChI: InChI=1S/C21H19NO6/c23-17-9-8-14-19(24)18(28-13-5-2-1-3-6-13)12-27-20(14)15(17)11-22-10-4-7-16(22)21(25)26/h1-3,5-6,8-9,12,16,23H,4,7,10-11H2,(H,25,26)/t16-/m1/s1
• InChIKey: CUDSZBUCKSGWDD-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-[(7-hydroxy-4-oxo-3-phenoxy-4H-chromen-8-yl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164238948
• PubChem CID: 6569942

CALCULATED PROPERTIES

• Acid pKa: 0.69868255
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.25740126
• LogD (pH = 7.4): -1.6562147
• Log P: 0.22626145
• Molar Refractivity: 101.4099 cm^3
• Polarizability: 38.8684 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds