tert-butyl 3-[(2-methylprop-2-en-1-yl)oxy]azetidine-1-carboxylate

• ChemBase ID: 45992
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: N1(CC(C1)OCC(=C)C)C(=O)OC(C)(C)C
• Canonical SMILES: CC(=C)COC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-9(2)8-15-10-6-13(7-10)11(14)16-12(3,4)5/h10H,1,6-8H2,2-5H3
• InChIKey: PVAJZWWKEPECAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(2-methylprop-2-en-1-yl)oxy]azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(2-methylprop-2-en-1-yl)oxy]azetidine-1-carboxylate
• Synonyms: N-Boc-3-[(2-Methyl-2-propenyl)oxy]azetidine

Database IDs

• MDL Number: MFCD11848753
• PubChem SID: 162050755
• PubChem CID: 71299288

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9061923
• LogD (pH = 7.4): 1.9061923
• Log P: 1.9061923
• Molar Refractivity: 61.8779 cm^3
• Polarizability: 24.46618 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%