tert-butyl N-[(2-oxo-1,3-oxazolidin-5-yl)methyl]carbamate

• ChemBase ID: 43813
• Molecular Formular: C9H16N2O4
• Molecular Mass: 216.23434
• Monoisotopic Mass: 216.111007
• SMILES: C1(=O)NCC(O1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CNC(=O)O1
• InChI: InChI=1S/C9H16N2O4/c1-9(2,3)15-8(13)11-5-6-4-10-7(12)14-6/h6H,4-5H2,1-3H3,(H,10,12)(H,11,13)
• InChIKey: KBBLJDDYBLDMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-oxo-1,3-oxazolidin-5-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2-oxo-1,3-oxazolidin-5-yl)methyl]carbamate
• Synonyms: tert-butyl N-[(2-oxo-1,3-oxazolan-5-yl)methyl]carbamate; tert-Butyl N-[(2-oxo-1,3-oxazolan-5-yl)methyl]-carbamate

Database IDs

• CAS Number: 212913-13-8
• MDL Number: MFCD12827777
• PubChem SID: 162048576
• PubChem CID: 15416622

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.3960338
• Log P: 0.39603457
• Molar Refractivity: 51.5102 cm^3
• Polarizability: 20.51283 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.092494
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.39603457

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%