(3R)-3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-4,4,4-trifluoro-3-hydroxybutanoic acid

• ChemBase ID: 280237
• Molecular Formular: C13H10F3NO5
• Molecular Mass: 317.2174096
• Monoisotopic Mass: 317.05110709
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C[C@@](C(F)(F)F)(CC(=O)O)O
• Canonical SMILES: OC(=O)C[C@](C(F)(F)F)(CN1C(=O)c2c(C1=O)cccc2)O
• InChI: InChI=1S/C13H10F3NO5/c14-13(15,16)12(22,5-9(18)19)6-17-10(20)7-3-1-2-4-8(7)11(17)21/h1-4,22H,5-6H2,(H,18,19)/t12-/m1/s1
• InChIKey: DWWWFCHWHXIPAH-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-4,4,4-trifluoro-3-hydroxybutanoic acid
• IUPAC Traditional name: (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,4,4-trifluoro-3-hydroxybutanoic acid
• Synonyms: (3R)-3-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-4,4,4-trifluoro-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD09702247
• PubChem SID: 180665768
• PubChem CID: 16119779

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.7918036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8294892
• LogD (pH = 7.4): -2.3856497
• Log P: 0.8806251
• Molar Refractivity: 66.2977 cm^3
• Polarizability: 24.260035 Å^3
• Polar Surface Area: 94.91 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.544

Product Information

• Purity: 95%