tert-butyl N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}carbamate

• ChemBase ID: 64244
• Molecular Formular: C12H20N2O3
• Molecular Mass: 240.2988
• Monoisotopic Mass: 240.14739251
• SMILES: n1c(cc(o1)CNC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C12H20N2O3/c1-8(2)10-6-9(17-14-10)7-13-11(15)16-12(3,4)5/h6,8H,7H2,1-5H3,(H,13,15)
• InChIKey: JBNXTGLEXMQKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]carbamate
• Synonyms: 5-(Aminomethyl)-3-isopropylisoxazole, N-BOC protected; 5-N-(Boc)-aminomethyl-3-isopropylisoxazole

Database IDs

• CAS Number: 543713-09-3
• MDL Number: MFCD09265486
• PubChem SID: 162029983
• PubChem CID: 16427143

CALCULATED PROPERTIES

• Acid pKa: 13.481506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2505481
• LogD (pH = 7.4): 2.25055
• Log P: 2.2505505
• Molar Refractivity: 64.5168 cm^3
• Polarizability: 24.742554 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false