3-[(tert-butoxy)carbonyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid

• ChemBase ID: 276936
• Molecular Formular: C12H21NO5
• Molecular Mass: 259.29884
• Monoisotopic Mass: 259.14197278
• SMILES: N1(C(=O)OC(C)(C)C)C(OC(C1C(=O)O)C)(C)C
• Canonical SMILES: OC(=O)C1C(C)OC(N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C12H21NO5/c1-7-8(9(14)15)13(12(5,6)17-7)10(16)18-11(2,3)4/h7-8H,1-6H3,(H,14,15)
• InChIKey: ZOAFMGLANQGVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(tert-butoxy)carbonyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
• IUPAC Traditional name: 3-(tert-butoxycarbonyl)-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
• Synonyms: 3-[(tert-butoxy)carbonyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD19686273
• PubChem SID: 164332846
• PubChem CID: 54594433

CALCULATED PROPERTIES

• Acid pKa: 3.9265835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.014057633
• LogD (pH = 7.4): -1.6336291
• Log P: 1.5660253
• Molar Refractivity: 63.6853 cm^3
• Polarizability: 25.324913 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.983

Product Information

• Purity: 95%