ethyl (tert-butylcarbamoyl)formate

• ChemBase ID: 118432
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(=O)(C(=O)OCC)NC(C)(C)C
• Canonical SMILES: CCOC(=O)C(=O)NC(C)(C)C
• InChI: InChI=1S/C8H15NO3/c1-5-12-7(11)6(10)9-8(2,3)4/h5H2,1-4H3,(H,9,10)
• InChIKey: LASNIDKSJAXDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (tert-butylcarbamoyl)formate
• IUPAC Traditional name: ethyl (tert-butylcarbamoyl)formate
• Synonyms: ethyl (tert-butylamino)(oxo)acetate

Database IDs

• MDL Number: MFCD00995061
• PubChem SID: 162098062
• PubChem CID: 3412786

CALCULATED PROPERTIES

• Acid pKa: 12.382959
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.94297683
• LogD (pH = 7.4): 0.9429729
• Log P: 0.9429769
• Molar Refractivity: 44.4808 cm^3
• Polarizability: 17.487404 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.737

Product Information

• Purity: 95+%