tert-butyl 3-({[(benzyloxy)carbonyl]amino}methyl)azetidine-1-carboxylate

• ChemBase ID: 292633
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: CC(C)(C)OC(=O)N1CC(CNC(=O)OCc2ccccc2)C1
• Canonical SMILES: O=C(OCc1ccccc1)NCC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-14(11-19)9-18-15(20)22-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,18,20)
• InChIKey: XSAOENDFFVJNFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-({[(benzyloxy)carbonyl]amino}methyl)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-({[(benzyloxy)carbonyl]amino}methyl)azetidine-1-carboxylate
• Synonyms: tert-Butyl 3-((((benzyloxy)carbonyl)amino)methyl)azetidine-1-carboxylate

Database IDs

• CAS Number: 876149-42-7
• PubChem SID: 180678164
• PubChem CID: 45072305

CALCULATED PROPERTIES

• Acid pKa: 15.363751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3382025
• LogD (pH = 7.4): 2.3382025
• Log P: 2.3382025
• Molar Refractivity: 85.9067 cm^3
• Polarizability: 33.677372 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%