tert-butyl N-{2-tert-butyl-[1,3]oxazolo[4,5-c]pyridin-7-yl}carbamate

• ChemBase ID: 65576
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: c1(cncc2c1oc(n2)C(C)(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cncc2c1oc(n2)C(C)(C)C
• InChI: InChI=1S/C15H21N3O3/c1-14(2,3)12-17-9-7-16-8-10(11(9)20-12)18-13(19)21-15(4,5)6/h7-8H,1-6H3,(H,18,19)
• InChIKey: RGXQPISGOOBERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-tert-butyl-[1,3]oxazolo[4,5-c]pyridin-7-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-tert-butyl-[1,3]oxazolo[4,5-c]pyridin-7-yl}carbamate
• Synonyms: tert-Butyl (2-(tert-butyl)oxazolo-[4,5-c]pyridin-7-yl)carbamate; tert-Butyl (2-(tert-butyl)oxazolo[4,5-c]pyridin-7-yl)carbamate

Database IDs

• MDL Number: MFCD20487079
• PubChem SID: 162031315
• PubChem CID: 71299090

CALCULATED PROPERTIES

• Acid pKa: 11.512595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9357493
• LogD (pH = 7.4): 2.9357233
• Log P: 2.9357553
• Molar Refractivity: 79.0015 cm^3
• Polarizability: 31.327585 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false