tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

• ChemBase ID: 257124
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: N1(C(=O)OC(C)(C)C)C(O[C@@H]([C@H]1CO)C)(C)C
• Canonical SMILES: OC[C@@H]1[C@@H](C)OC(N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C12H23NO4/c1-8-9(7-14)13(12(5,6)16-8)10(15)17-11(2,3)4/h8-9,14H,7H2,1-6H3/t8-,9-/m1/s1
• InChIKey: JVGUACRTSCOTQB-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• IUPAC Traditional name: tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• Synonyms: tert-butyl (4R,5R)-4-(hydroxymethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

Database IDs

• MDL Number: MFCD09863822
• PubChem SID: 164313034
• PubChem CID: 10944693

CALCULATED PROPERTIES

• Acid pKa: 15.00253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2457508
• LogD (pH = 7.4): 1.2457508
• Log P: 1.2457508
• Molar Refractivity: 63.8179 cm^3
• Polarizability: 25.364851 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.694

Product Information

• Purity: 95%