3-tert-butyl 4-methyl 2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate

• ChemBase ID: 281246
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=O)OC)COC1(C)C
• Canonical SMILES: COC(=O)C1COC(N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C12H21NO5/c1-11(2,3)18-10(15)13-8(9(14)16-6)7-17-12(13,4)5/h8H,7H2,1-6H3
• InChIKey: ZNBUXTFASGDVCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl 4-methyl 2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
• IUPAC Traditional name: 3-tert-butyl 4-methyl 2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate
• Synonyms: 3-tert-butyl 4-methyl 2,2-dimethyl-1,3-oxazolidine-3,4-dicarboxylate

Database IDs

• CAS Number: 157604-46-1
• MDL Number: MFCD06596212
• PubChem SID: 180666777
• PubChem CID: 5138497

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2953444
• LogD (pH = 7.4): 1.2953444
• Log P: 1.2953444
• Molar Refractivity: 64.0356 cm^3
• Polarizability: 25.56365 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.855

Product Information

• Purity: 95%