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

• ChemBase ID: 288874
• Molecular Formular: C13H23NO5
• Molecular Mass: 273.32542
• Monoisotopic Mass: 273.15762284
• SMILES: O=C(N1C(C)(C)O[C@H](C)[C@]1(C)C(=O)O)OC(C)(C)C
• Canonical SMILES: O=C(N1C(C)(C)O[C@@H]([C@]1(C)C(=O)O)C)OC(C)(C)C
• InChI: InChI=1S/C13H23NO5/c1-8-13(7,9(15)16)14(12(5,6)18-8)10(17)19-11(2,3)4/h8H,1-7H3,(H,15,16)/t8-,13-/m1/s1
• InChIKey: DPLPAHSVWDMJMZ-AMIZOPFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5R)-3-[(tert-butoxy)carbonyl]-2,2,4,5-tetramethyl-1,3-oxazolidine-4-carboxylic acid
• IUPAC Traditional name: (4R,5R)-3-(tert-butoxycarbonyl)-2,2,4,5-tetramethyl-1,3-oxazolidine-4-carboxylic acid
• Synonyms: (4R,5R)-3-tert-Butyl 4-methyl 2,2,5-trimethyloxazolidine-3,4-dicarboxylate

Database IDs

• CAS Number: 1393440-06-6
• MDL Number: MFCD20488086
• PubChem SID: 180674405
• PubChem CID: 71307403

CALCULATED PROPERTIES

• Acid pKa: 3.9402585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43187478
• LogD (pH = 7.4): -1.1935362
• Log P: 1.9987912
• Molar Refractivity: 68.3986 cm^3
• Polarizability: 27.148909 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%