1-tert-butyl 2-methyl azetidine-1,2-dicarboxylate

• ChemBase ID: 63617
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(13)11-6-5-7(11)8(12)14-4/h7H,5-6H2,1-4H3
• InChIKey: FGWUDHZVEBFGKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl azetidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl azetidine-1,2-dicarboxylate
• Synonyms: Methyl 1-Boc-azetidine-2-carboxylate; O1-tert-Butyl O2-methyl azetidine-1,2-dicarboxylate; 1-Boc-azetidine-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 255882-72-5
• MDL Number: MFCD06657099
• PubChem SID: 162029356
• PubChem CID: 14821735

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.81458306
• LogD (pH = 7.4): 0.81458306
• Log P: 0.81458306
• Molar Refractivity: 53.1839 cm^3
• Polarizability: 21.170666 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 96%