tert-butyl (4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

• ChemBase ID: 798732
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: O1C(N([C@@H](C1)CO)C(=O)OC(C)(C)C)(C)C
• Canonical SMILES: OC[C@@H]1COC(N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C11H21NO4/c1-10(2,3)16-9(14)12-8(6-13)7-15-11(12,4)5/h8,13H,6-7H2,1-5H3/t8-/m1/s1
• InChIKey: DWFOEHLGMZJBAA-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• IUPAC Traditional name: tert-butyl (4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• Synonyms: (r)-3-boc-2,2-dimethyl-4-hydroxymethyloxazolidine; (r)-4-hydroxymethyl-2,2-dimethyloxazolidine-3-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 108149-63-9

CALCULATED PROPERTIES

• Acid pKa: 15.011187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8291758
• LogD (pH = 7.4): 0.8291757
• Log P: 0.8291758
• Molar Refractivity: 59.3991 cm^3
• Polarizability: 23.535364 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%