methyl (4R,5S)-3-benzyl-4-{[(tert-butyldimethylsilyl)oxy]methyl}-5-(propan-2-yl)-1,3-oxazolidine-4-carboxylate

• ChemBase ID: 161460
• Molecular Formular: C22H37NO4Si
• Molecular Mass: 407.61898
• Monoisotopic Mass: 407.2491852
• SMILES: [C@]1(N(CO[C@H]1C(C)C)Cc1ccccc1)(CO[Si](C)(C)C(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@]1(CO[Si](C(C)(C)C)(C)C)N(CO[C@H]1C(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H37NO4Si/c1-17(2)19-22(20(24)25-6,15-27-28(7,8)21(3,4)5)23(16-26-19)14-18-12-10-9-11-13-18/h9-13,17,19H,14-16H2,1-8H3/t19-,22+/m0/s1
• InChIKey: OFXLEKMBGYYVLF-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4R,5S)-3-benzyl-4-{[(tert-butyldimethylsilyl)oxy]methyl}-5-(propan-2-yl)-1,3-oxazolidine-4-carboxylate
• IUPAC Traditional name: methyl (4R,5S)-3-benzyl-4-{[(tert-butyldimethylsilyl)oxy]methyl}-5-isopropyl-1,3-oxazolidine-4-carboxylate
• Synonyms: (4R-trans)-4-[[[(1,1-Dimethylethyl)dimethylsilyl]oxy]methyl]-5-(1-methylethyl)-3-(phenylmethyl)-4-oxazolidinecarboxylic Acid Methyl Ester; (4R,5S)-3-N-Benzyl-4-(t-butyldimethylsilyloxymethyl)-5-isopropyloxazoladine-4-carboxylic Acid, Methyl Ester

Database IDs

• CAS Number: 145451-93-0
• PubChem SID: 162255595
• PubChem CID: 10982413

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9838233
• LogD (pH = 7.4): 4.9917974
• Log P: 4.9919
• Molar Refractivity: 108.6032 cm^3
• Polarizability: 45.66968 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Methanol
• Apperance: Colourless Oil