benzyl N-[1-(benzyloxy)-2-oxoazetidin-3-yl]carbamate

• ChemBase ID: 161844
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: C1(=O)C(CN1OCc1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NC1CN(C1=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C18H18N2O4/c21-17-16(11-20(17)24-13-15-9-5-2-6-10-15)19-18(22)23-12-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,22)
• InChIKey: BOQJARCVFUIRKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[1-(benzyloxy)-2-oxoazetidin-3-yl]carbamate
• IUPAC Traditional name: benzyl N-[1-(benzyloxy)-2-oxoazetidin-3-yl]carbamate
• Synonyms: [(3R,S)-2-Oxo-1-(phenylmethoxy)-3-azetidinyl]carbamic Acid Phenylmethyl Ester; (R,S)-[1-(Benzyloxy)-2-oxo-3-azetidinyl]carbamic Acid Benzyl Ester

Database IDs

• CAS Number: 1246814-58-3
• PubChem SID: 162255979
• PubChem CID: 53411657

CALCULATED PROPERTIES

• Acid pKa: 12.784049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5715523
• LogD (pH = 7.4): 2.5715504
• Log P: 2.5715523
• Molar Refractivity: 87.0381 cm^3
• Polarizability: 34.05037 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B287505

Intermediate for synthesis of D,L-Alanosine.