3-tert-butyl 5-ethyl (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

• ChemBase ID: 162488
• Molecular Formular: C19H27NO5
• Molecular Mass: 349.42138
• Monoisotopic Mass: 349.18892297
• SMILES: c1ccccc1[C@H]1[C@H](C(=O)OCC)OC(N1C(=O)OC(C)(C)C)(C)C
• Canonical SMILES: CCOC(=O)[C@@H]1OC(N([C@H]1c1ccccc1)C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C19H27NO5/c1-7-23-16(21)15-14(13-11-9-8-10-12-13)20(19(5,6)24-15)17(22)25-18(2,3)4/h8-12,14-15H,7H2,1-6H3/t14-,15+/m0/s1
• InChIKey: MLBFBZPNKSSBQE-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl 5-ethyl (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
• IUPAC Traditional name: 3-tert-butyl 5-ethyl (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
• Synonyms: (4S-trans)-2,2-Dimethyl-4-phenyl-3,5-oxazolidinedicarboxylic Acid 3-(1,1-Dimethylethyl) 5-Ethyl Ester; 3-(t-Boc)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-5-yl]formic Acid Ethyl Ester

Database IDs

• CAS Number: 143527-74-6
• PubChem SID: 162256623
• PubChem CID: 29974619

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4363925
• LogD (pH = 7.4): 3.4363925
• Log P: 3.4363925
• Molar Refractivity: 93.067 cm^3
• Polarizability: 36.91738 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Colourless Oil