3-[2-oxo-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid

• ChemBase ID: 251344
• Molecular Formular: C14H16N2O6S
• Molecular Mass: 340.35164
• Monoisotopic Mass: 340.07290724
• SMILES: S(=O)(=O)(c1cc2oc(=O)n(c2cc1)CCC(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)CCn1c(=O)oc2c1ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H16N2O6S/c17-13(18)5-8-16-11-4-3-10(9-12(11)22-14(16)19)23(20,21)15-6-1-2-7-15/h3-4,9H,1-2,5-8H2,(H,17,18)
• InChIKey: YBATZZIXAWODNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-oxo-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
• IUPAC Traditional name: 3-[2-oxo-6-(pyrrolidine-1-sulfonyl)-1,3-benzoxazol-3-yl]propanoic acid
• Synonyms: 3-[2-oxo-6-(pyrrolidin-1-ylsulfonyl)-1,3-benzoxazol-3(2H)-yl]propanoic acid

Database IDs

• MDL Number: MFCD07687082
• PubChem SID: 164307254
• PubChem CID: 7131707

CALCULATED PROPERTIES

• Acid pKa: 2.8524208
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2251282
• LogD (pH = 7.4): -3.119834
• Log P: 0.3698691
• Molar Refractivity: 79.6564 cm^3
• Polarizability: 31.454626 Å^3
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 0.754

Product Information

• Purity: 95%