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

• ChemBase ID: 281252
• Molecular Formular: C12H22INO3
• Molecular Mass: 355.21245
• Monoisotopic Mass: 355.06444157
• SMILES: N1(C(=O)OC(C)(C)C)C(OC(C1CI)C)(C)C
• Canonical SMILES: ICC1C(C)OC(N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C12H22INO3/c1-8-9(7-13)14(12(5,6)16-8)10(15)17-11(2,3)4/h8-9H,7H2,1-6H3
• InChIKey: UUDFSWKHNPMMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099966
• PubChem SID: 180666783
• PubChem CID: 43810965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.060208
• LogD (pH = 7.4): 3.060208
• Log P: 3.060208
• Molar Refractivity: 75.2551 cm^3
• Polarizability: 29.788204 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.598

Product Information

• Purity: 95%