tert-butyl 3-(4-amino-2-methoxyphenoxy)azetidine-1-carboxylate

• ChemBase ID: 289009
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: COc1cc(N)ccc1OC1CN(C(=O)OC(C)(C)C)C1
• Canonical SMILES: COc1cc(N)ccc1OC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O4/c1-15(2,3)21-14(18)17-8-11(9-17)20-12-6-5-10(16)7-13(12)19-4/h5-7,11H,8-9,16H2,1-4H3
• InChIKey: CYWSZTNZWXEFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(4-amino-2-methoxyphenoxy)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(4-amino-2-methoxyphenoxy)azetidine-1-carboxylate
• Synonyms: 1-Boc-3-(4-Amino-2-methoxyphenoxy)azetidine

Database IDs

• CAS Number: 960401-42-7
• MDL Number: MFCD12965042
• PubChem SID: 180674540
• PubChem CID: 46835556

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5921894
• LogD (pH = 7.4): 1.6354287
• Log P: 1.6360091
• Molar Refractivity: 79.1055 cm^3
• Polarizability: 30.599657 Å^3
• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%