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

• ChemBase ID: 163214
• Molecular Formular: C20H31NO4
• Molecular Mass: 349.46444
• Monoisotopic Mass: 349.22530848
• SMILES: N1([C@H](OC[C@@]1([C@H](C(C)C)O)C(=O)OC)C(C)(C)C)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@]1(CO[C@@H](N1Cc1ccccc1)C(C)(C)C)[C@H](C(C)C)O
• InChI: InChI=1S/C20H31NO4/c1-14(2)16(22)20(18(23)24-6)13-25-17(19(3,4)5)21(20)12-15-10-8-7-9-11-15/h7-11,14,16-17,22H,12-13H2,1-6H3/t16-,17+,20+/m0/s1
• InChIKey: QCRKOHCZGTXCPI-SQGPQFPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate
• IUPAC Traditional name: methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate
• Synonyms: (2R,4S)-2-t-Butyl-N-benzyl-4-[1-(S)-hydroxy-2-methylpropyl]-oxazolidine-4-carboxylic Acid, Methyl Ester

Database IDs

• CAS Number: 145451-90-7
• PubChem SID: 162257349
• PubChem CID: 10926140

CALCULATED PROPERTIES

• Acid pKa: 13.833683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.078824
• LogD (pH = 7.4): 4.168807
• Log P: 4.170084
• Molar Refractivity: 96.8255 cm^3
• Polarizability: 38.981155 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 91-92°C