4-{[(2R)-3,3-dimethyloxiran-2-yl]methyl}morpholine

• ChemBase ID: 119298
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: O1[C@@H](C1(C)C)CN1CCOCC1
• Canonical SMILES: CC1(C)O[C@@H]1CN1CCOCC1
• InChI: InChI=1S/C9H17NO2/c1-9(2)8(12-9)7-10-3-5-11-6-4-10/h8H,3-7H2,1-2H3/t8-/m1/s1
• InChIKey: NJRIGVQOLDXWGU-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2R)-3,3-dimethyloxiran-2-yl]methyl}morpholine
• IUPAC Traditional name: 4-{[(2R)-3,3-dimethyloxiran-2-yl]methyl}morpholine
• Synonyms: (R)-4-((3,3-dimethyloxiran-2-yl)methyl)morpholine

Database IDs

• PubChem SID: 162107484
• PubChem CID: 968902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.98633385
• LogD (pH = 7.4): 0.3683558
• Log P: 0.5100873
• Molar Refractivity: 46.8643 cm^3
• Polarizability: 18.76417 Å^3
• Polar Surface Area: 25.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true