tert-butyl azetidine-3-carboxylate

• ChemBase ID: 63301
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1NCC1C(=O)OC(C)(C)C
• Canonical SMILES: O=C(C1CNC1)OC(C)(C)C
• InChI: InChI=1S/C8H15NO2/c1-8(2,3)11-7(10)6-4-9-5-6/h6,9H,4-5H2,1-3H3
• InChIKey: DYEPMFDUWLPBKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl azetidine-3-carboxylate
• IUPAC Traditional name: tert-butyl azetidine-3-carboxylate
• Synonyms: tert-Butyl azetidine-3-carboxylate

Database IDs

• CAS Number: 790600-78-1
• MDL Number: MFCD10565807
• PubChem SID: 162029040
• PubChem CID: 21828700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.547869
• LogD (pH = 7.4): -1.0965973
• Log P: 0.50276345
• Molar Refractivity: 42.14 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%