tert-butyl 1-benzoylazetidine-3-carboxylate

• ChemBase ID: 248015
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(C(=O)c2ccccc2)CC(C(=O)OC(C)(C)C)C1
• Canonical SMILES: O=C(c1ccccc1)N1CC(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)12-9-16(10-12)13(17)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
• InChIKey: CITTWOAVEGMFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-benzoylazetidine-3-carboxylate
• IUPAC Traditional name: tert-butyl 1-benzoylazetidine-3-carboxylate
• Synonyms: tert-butyl 1-benzoylazetidine-3-carboxylate

Database IDs

• PubChem SID: 164303925
• PubChem CID: 71758361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.96688
• LogD (pH = 7.4): 1.9668802
• Log P: 1.9668802
• Molar Refractivity: 72.3764 cm^3
• Polarizability: 27.934963 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.742

Product Information

• Purity: 95%