2-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)propanoic acid

• ChemBase ID: 285172
• Molecular Formular: C7H11NO4
• Molecular Mass: 173.16654
• Monoisotopic Mass: 173.06880784
• SMILES: N1(C(=O)OCC1)C(C(=O)O)(C)C
• Canonical SMILES: O=C1OCCN1C(C(=O)O)(C)C
• InChI: InChI=1S/C7H11NO4/c1-7(2,5(9)10)8-3-4-12-6(8)11/h3-4H2,1-2H3,(H,9,10)
• InChIKey: NNCIBJGHNROTNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)propanoic acid
• Synonyms: 2-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD14608393
• PubChem SID: 180670703
• PubChem CID: 56828943

CALCULATED PROPERTIES

• Acid pKa: 3.6493034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5034298
• LogD (pH = 7.4): -2.9808488
• Log P: 0.34434342
• Molar Refractivity: 39.2057 cm^3
• Polarizability: 15.484886 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.272

Product Information

• Purity: 95%