1-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 33870
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: c1(CN2C(=O)CC(C2)C(=O)O)c(onc1C)C
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1c(C)noc1C
• InChI: InChI=1S/C11H14N2O4/c1-6-9(7(2)17-12-6)5-13-4-8(11(15)16)3-10(13)14/h8H,3-5H2,1-2H3,(H,15,16)
• InChIKey: MECHYSVNJGWSSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[(3,5-Dimethylisoxazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12026956
• PubChem SID: 160997177
• PubChem CID: 25219382

CALCULATED PROPERTIES

• Acid pKa: 4.166638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9094726
• LogD (pH = 7.4): -3.6144307
• Log P: -0.55733126
• Molar Refractivity: 59.0363 cm^3
• Polarizability: 22.036287 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false