tert-butyl 4-cyano-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

• ChemBase ID: 275060
• Molecular Formular: C12H20N2O3
• Molecular Mass: 240.2988
• Monoisotopic Mass: 240.14739251
• SMILES: N1(C(=O)OC(C)(C)C)C(OC(C1C#N)C)(C)C
• Canonical SMILES: N#CC1C(C)OC(N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C12H20N2O3/c1-8-9(7-13)14(12(5,6)16-8)10(15)17-11(2,3)4/h8-9H,1-6H3
• InChIKey: DFZYOAIWAGMKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-cyano-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• IUPAC Traditional name: tert-butyl 4-cyano-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• Synonyms: tert-butyl 4-cyano-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

Database IDs

• MDL Number: MFCD19982345
• PubChem SID: 164330970
• PubChem CID: 54593503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6239742
• LogD (pH = 7.4): 1.6239742
• Log P: 1.6239742
• Molar Refractivity: 62.6646 cm^3
• Polarizability: 24.587072 Å^3
• Polar Surface Area: 62.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.719

Product Information

• Purity: 95%