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

• ChemBase ID: 798753
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: O1C(N([C@@H](C1)C#C)C(=O)OC(C)(C)C)(C)C
• Canonical SMILES: C#C[C@@H]1COC(N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C12H19NO3/c1-7-9-8-15-12(5,6)13(9)10(14)16-11(2,3)4/h1,9H,8H2,2-6H3/t9-/m1/s1
• InChIKey: DPZQSYOKTUMHNY-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (4R)-4-ethynyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• IUPAC Traditional name: tert-butyl (4R)-4-ethynyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• Synonyms: (4r)-3-(tert-butoxycarbonyl)-4-ethynyl-2,2-dimethyloxazolidine; (4r)-3-(tert-butoxycarbonyl)-4-ethynyl-2,2-dimethyloxazolidine

Database IDs

• CAS Number: 162107-48-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7473608
• LogD (pH = 7.4): 1.7473608
• Log P: 1.7473608
• Molar Refractivity: 60.687 cm^3
• Polarizability: 23.62272 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%