5-({[(tert-butoxy)carbonyl]amino}methyl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 802543
• Molecular Formular: C10H14N2O5
• Molecular Mass: 242.22856
• Monoisotopic Mass: 242.09027156
• SMILES: o1nc(cc1CNC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NCc1onc(c1)C(=O)O
• InChI: InChI=1S/C10H14N2O5/c1-10(2,3)16-9(15)11-5-6-4-7(8(13)14)12-17-6/h4H,5H2,1-3H3,(H,11,15)(H,13,14)
• InChIKey: FOYQJZMQGBWPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(tert-butoxy)carbonyl]amino}methyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-{[(tert-butoxycarbonyl)amino]methyl}-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-([(TERT-BUTOXYCARBONYL)AMINO]METHYL)ISOXAZOLE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9056077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6811996
• LogD (pH = 7.4): -2.2915947
• Log P: 0.9190914
• Molar Refractivity: 57.6081 cm^3
• Polarizability: 21.816662 Å^3
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%