benzyl N-[(3S)-5-oxooxolan-3-yl]carbamate

• ChemBase ID: 799351
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N(C(=O)OCc1ccccc1)[C@@H]1COC(=O)C1
• Canonical SMILES: O=C(N[C@@H]1COC(=O)C1)OCc1ccccc1
• InChI: InChI=1S/C12H13NO4/c14-11-6-10(8-16-11)13-12(15)17-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,15)/t10-/m0/s1
• InChIKey: BNIBNUOPVTZWRT-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(3S)-5-oxooxolan-3-yl]carbamate
• IUPAC Traditional name: benzyl N-[(3S)-5-oxooxolan-3-yl]carbamate
• Synonyms: (S)-benzyl 5-oxo-tetrahydrofuran-3-ylcarbamate

Database IDs

• CAS Number: 87219-29-2

CALCULATED PROPERTIES

• Acid pKa: 13.792478
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2862842
• LogD (pH = 7.4): 1.2862841
• Log P: 1.2862842
• Molar Refractivity: 58.8531 cm^3
• Polarizability: 23.360073 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%