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

• ChemBase ID: 795768
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: N(C(=O)OC(C)(C)C)[C@H]1COC(=O)C1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1COC(=O)C1
• InChI: InChI=1S/C9H15NO4/c1-9(2,3)14-8(12)10-6-4-7(11)13-5-6/h6H,4-5H2,1-3H3,(H,10,12)/t6-/m1/s1
• InChIKey: XODLOLQRSQGSFE-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3R)-5-oxooxolan-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3R)-5-oxooxolan-3-yl]carbamate
• Synonyms: (R)-tert-Butyl (5-oxotetrahydrofuran-3-yl)carbaMate

Database IDs

• CAS Number: 137105-97-6

CALCULATED PROPERTIES

• Acid pKa: 13.908706
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.61577076
• LogD (pH = 7.4): 0.61577064
• Log P: 0.61577076
• Molar Refractivity: 48.0461 cm^3
• Polarizability: 19.348028 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%