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

• ChemBase ID: 29879
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: O1C[C@@H](CC1=O)NC(=O)OCc1ccccc1
• 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-/m1/s1
• InChIKey: BNIBNUOPVTZWRT-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(3R)-5-oxooxolan-3-yl]carbamate
• IUPAC Traditional name: benzyl N-[(3R)-5-oxooxolan-3-yl]carbamate
• Synonyms: (R)-Benzyl 5-oxotetrahydrofuran-3-ylcarbamate; N-[(3R)-Tetrahydro-5-oxo-3-furanyl]carbamic Acid Phenylmethyl Ester; 3(R)-[(Carbobenzyloxy)amino]-γ-butyrolactone; (R)-3-(Cbz-Amino)-5-oxotetrahydrofuran

Database IDs

• CAS Number: 118399-28-3
• MDL Number: MFCD09839299
• PubChem SID: 160993186
• PubChem CID: 697924

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

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%