1-{[(tert-butoxy)carbonyl]amino}-2,2-difluorocyclopropane-1-carboxylic acid

• ChemBase ID: 65105
• Molecular Formular: C9H13F2NO4
• Molecular Mass: 237.2006264
• Monoisotopic Mass: 237.08126434
• SMILES: C1(C(C1)(F)F)(NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(NC1(CC1(F)F)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C9H13F2NO4/c1-7(2,3)16-6(15)12-8(5(13)14)4-9(8,10)11/h4H2,1-3H3,(H,12,15)(H,13,14)
• InChIKey: FLCKECWKJDRFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(tert-butoxy)carbonyl]amino}-2,2-difluorocyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-[(tert-butoxycarbonyl)amino]-2,2-difluorocyclopropane-1-carboxylic acid
• Synonyms: 1-(tert-Butoxycarbonylamino)-2,2-difluorocyclopropanecarboxylic acid; 1-{[(tert-butoxy)carbonyl]amino}-2,2-difluorocyclopropane-1-carboxylic acid

Database IDs

• CAS Number: 796882-45-6
• MDL Number: MFCD16039589
• PubChem SID: 162030844
• PubChem CID: 45158926

CALCULATED PROPERTIES

• Acid pKa: 3.690759
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.37577793
• LogD (pH = 7.4): -1.8772675
• Log P: 1.4319569
• Molar Refractivity: 47.7372 cm^3
• Polarizability: 18.868662 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.403

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97+%