3-(propan-2-yl)-5-(pyrrolidin-2-yl)-1,2-oxazole

• ChemBase ID: 37932
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1(cc(no1)C(C)C)C1NCCC1
• Canonical SMILES: CC(c1noc(c1)C1CCCN1)C
• InChI: InChI=1S/C10H16N2O/c1-7(2)9-6-10(13-12-9)8-4-3-5-11-8/h6-8,11H,3-5H2,1-2H3
• InChIKey: AOVXBLGZZGFZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-5-(pyrrolidin-2-yl)-1,2-oxazole
• IUPAC Traditional name: 3-isopropyl-5-(pyrrolidin-2-yl)-1,2-oxazole
• Synonyms: 3-Isopropyl-5-pyrrolidin-2-ylisoxazole

Database IDs

• MDL Number: MFCD09701954
• PubChem SID: 161001239
• PubChem CID: 25220773

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3923271
• LogD (pH = 7.4): 0.061790228
• Log P: 1.656598
• Molar Refractivity: 51.6296 cm^3
• Polarizability: 19.91361 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false