benzyl N-[(3S)-2-oxooxetan-3-yl]carbamate

• ChemBase ID: 163650
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c1(COC(=O)N[C@H]2COC2=O)ccccc1
• Canonical SMILES: O=C(N[C@H]1COC1=O)OCc1ccccc1
• InChI: InChI=1S/C11H11NO4/c13-10-9(7-15-10)12-11(14)16-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,14)/t9-/m0/s1
• InChIKey: CWFZPRQDHIUBDO-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(3S)-2-oxooxetan-3-yl]carbamate
• IUPAC Traditional name: benzyl N-[(3S)-2-oxooxetan-3-yl]carbamate
• Synonyms: (S)-N-(Benzyloxycarbonyl)-3-amino-2-oxetanone; N-[(3S)-2-Oxo-3-oxetanyl]carbamic Acid Phenylmethyl Ester; N-Carbobenzyloxy-L-serine β-Lactone; N-Carbobenzyloxy-L-serine-beta-Lactone

Database IDs

• CAS Number: 26054-60-4
• PubChem SID: 162257785
• PubChem CID: 489182

CALCULATED PROPERTIES

• Acid pKa: 12.912564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2014607
• LogD (pH = 7.4): 1.2014595
• Log P: 1.2014607
• Molar Refractivity: 54.2288 cm^3
• Polarizability: 21.531492 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Foam
• Melting Point: 129-130°C

Product Information

• Purity: 95+%