tert-butyl (4R,5S)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

• ChemBase ID: 78060
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: O1C(N([C@H]([C@@H]1C)C=O)C(=O)OC(C)(C)C)(C)C
• Canonical SMILES: O=C[C@H]1[C@H](C)OC(N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-8-9(7-14)13(12(5,6)16-8)10(15)17-11(2,3)4/h7-9H,1-6H3/t8-,9-/m0/s1
• InChIKey: KDDCJBFJUBOMOR-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (4R,5S)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• IUPAC Traditional name: tert-butyl (4R,5S)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• Synonyms: tert-Butyl (4S,5R)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate; (4S,5R)-2,2,5-Trimethyl-1,3-oxazolidine-4-carboxaldehyde, N-BOC protected

Database IDs

• PubChem SID: 162104379
• PubChem CID: 11118248

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.4074064
• Log P: 1.4074091
• Molar Refractivity: 62.7599 cm^3
• Polarizability: 24.824814 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.617226
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4074091

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon