2,2-dimethyl-N-[(2S)-oxiran-2-ylmethyl]propanamide

• ChemBase ID: 234897
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: O1[C@H](C1)CNC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NC[C@@H]1OC1
• InChI: InChI=1S/C8H15NO2/c1-8(2,3)7(10)9-4-6-5-11-6/h6H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1
• InChIKey: BRFWAVIZIBIALS-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[(2S)-oxiran-2-ylmethyl]propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-[(2S)-oxiran-2-ylmethyl]propanamide
• Synonyms: 2,2-dimethyl-N-[(2S)-oxiran-2-ylmethyl]propanamide

Database IDs

• MDL Number: MFCD21602394
• PubChem SID: 164290807
• PubChem CID: 71755388

CALCULATED PROPERTIES

• Acid pKa: 15.824357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.83418953
• LogD (pH = 7.4): 0.8341908
• Log P: 0.8341908
• Molar Refractivity: 41.8097 cm^3
• Polarizability: 16.65312 Å^3
• Polar Surface Area: 41.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.209

Product Information

• Purity: 95%