tert-butyl N-(2-oxo-1-phenylazetidin-3-yl)carbamate

• ChemBase ID: 249129
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: N1(C(=O)C(C1)NC(=O)OC(C)(C)C)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CN(C1=O)c1ccccc1
• InChI: InChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)15-11-9-16(12(11)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)
• InChIKey: HHQQGOCWAXPQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-oxo-1-phenylazetidin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-oxo-1-phenylazetidin-3-yl)carbamate
• Synonyms: tert-butyl N-(2-oxo-1-phenylazetidin-3-yl)carbamate

Database IDs

• PubChem SID: 164305039
• PubChem CID: 53877769

CALCULATED PROPERTIES

• Acid pKa: 12.370443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6834211
• LogD (pH = 7.4): 1.6834166
• Log P: 1.6834211
• Molar Refractivity: 70.0459 cm^3
• Polarizability: 27.446175 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 3.053

Product Information

• Purity: 95%