tert-butyl N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]carbamate

• ChemBase ID: 806576
• Molecular Formular: C10H15N3O4
• Molecular Mass: 241.2438
• Monoisotopic Mass: 241.10625598
• SMILES: N(C(=O)OC(C)(C)C)Cc1occ(n1)C(=O)N
• Canonical SMILES: O=C(OC(C)(C)C)NCc1occ(n1)C(=O)N
• InChI: InChI=1S/C10H15N3O4/c1-10(2,3)17-9(15)12-4-7-13-6(5-16-7)8(11)14/h5H,4H2,1-3H3,(H2,11,14)(H,12,15)
• InChIKey: YSFOUANMZAMCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-carbamoyl-1,3-oxazol-2-yl)methyl]carbamate
• Synonyms: TERT-BUTYL (4-CARBAMOYLOXAZOL-2-YL)METHYLCARBAMATE

Database IDs

• CAS Number: 182120-97-4

CALCULATED PROPERTIES

• Acid pKa: 12.619662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15733992
• LogD (pH = 7.4): -0.15734105
• Log P: -0.1573399
• Molar Refractivity: 58.1472 cm^3
• Polarizability: 22.272636 Å^3
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%