methyl (2R,4S)-3-benzyl-2-tert-butyl-1,3-oxazolidine-4-carboxylate

• ChemBase ID: 161462
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: C1O[C@@H](N([C@@H]1C(=O)OC)Cc1ccccc1)C(C)(C)C
• Canonical SMILES: COC(=O)[C@@H]1CO[C@@H](N1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C16H23NO3/c1-16(2,3)15-17(10-12-8-6-5-7-9-12)13(11-20-15)14(18)19-4/h5-9,13,15H,10-11H2,1-4H3/t13-,15+/m0/s1
• InChIKey: ZTAOHROUZKWTRP-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,4S)-3-benzyl-2-tert-butyl-1,3-oxazolidine-4-carboxylate
• IUPAC Traditional name: methyl (2R,4S)-3-benzyl-2-tert-butyl-1,3-oxazolidine-4-carboxylate
• Synonyms: (2R-cis)-2-(1,1-Dimethylethyl)-3-(phenylmethyl)-4-oxazolidinecarboxylic Acid Methyl Ester; (2R,4S)-N-Benzyl-2-t-butyloxazolidine-4-carboxylic Acid, Methyl Ester

Database IDs

• CAS Number: 145451-89-4
• PubChem SID: 162255597
• PubChem CID: 10901892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4525833
• LogD (pH = 7.4): 3.4797995
• Log P: 3.4801579
• Molar Refractivity: 77.1541 cm^3
• Polarizability: 30.994228 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Yellow Oil