tert-butyl 3-methoxyazetidine-1-carboxylate

• ChemBase ID: 54963
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C1C(CN1C(=O)OC(C)(C)C)OC
• Canonical SMILES: COC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO3/c1-9(2,3)13-8(11)10-5-7(6-10)12-4/h7H,5-6H2,1-4H3
• InChIKey: ZENIBVFXWKRVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-methoxyazetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-methoxyazetidine-1-carboxylate
• Synonyms: 1-Boc-3-methoxyazetidine; tert-Butyl 3-methoxyazetidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-methoxyazetidine; 3-Methoxyazetidine, N-BOC protected

Database IDs

• CAS Number: 429669-07-8
• MDL Number: MFCD08689580
• PubChem SID: 162059726
• PubChem CID: 22243050

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9315812
• LogD (pH = 7.4): 0.9315812
• Log P: 0.9315812
• Molar Refractivity: 48.4332 cm^3
• Polarizability: 19.212313 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%