1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 17552
• Molecular Formular: C10H14N2O5S
• Molecular Mass: 274.29356
• Monoisotopic Mass: 274.06234256
• SMILES: S(=O)(=O)(N1C(CCC1)C(=O)O)c1c(noc1C)C
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C10H14N2O5S/c1-6-9(7(2)17-11-6)18(15,16)12-5-3-4-8(12)10(13)14/h8H,3-5H2,1-2H3,(H,13,14)
• InChIKey: WIHCNDLCRKFZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]proline; 1-(3,5-Dimethyl-isoxazole-4-sulfonyl)-pyrrolidine-2-carboxylic acid; 1-((3,5-dimethylisoxazol-4-yl)sulfonyl)pyrrolidine-2-carboxylic acid; 1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD06644217
• PubChem SID: 160980859
• PubChem CID: 4749459

CALCULATED PROPERTIES

• Acid pKa: 3.2287183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.433083
• LogD (pH = 7.4): -3.6225371
• Log P: -0.18215732
• Molar Refractivity: 62.5634 cm^3
• Polarizability: 24.374718 Å^3
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Partition Coefficient: -0.046
• Hydrophobicity(logP): 0.416

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%