tert-butyl (1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

• ChemBase ID: 65097
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: C1[C@@H]2CN([C@H]1C(=O)O2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1C(=O)O2)OC(C)(C)C
• InChI: InChI=1S/C10H15NO4/c1-10(2,3)15-9(13)11-5-6-4-7(11)8(12)14-6/h6-7H,4-5H2,1-3H3/t6-,7-/m0/s1
• InChIKey: LRUFZHMJIBJMPC-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
• IUPAC Traditional name: tert-butyl (1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
• Synonyms: (1S,4S)-tert-Butyl-3-oxo-2-oxa-5-azabicyclo-[2.2.1]heptane-5-carboxylate

Database IDs

• CAS Number: 113775-22-7
• MDL Number: MFCD06797016
• PubChem SID: 162030836
• PubChem CID: 11252852

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7028252
• LogD (pH = 7.4): 0.7028252
• Log P: 0.7028252
• Molar Refractivity: 50.8851 cm^3
• Polarizability: 20.463947 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97+%