tert-butyl N-[3-bromo-1-(oxan-4-yl)propyl]carbamate

• ChemBase ID: 811775
• Molecular Formular: C13H24BrNO3
• Molecular Mass: 322.23856
• Monoisotopic Mass: 321.09395563
• SMILES: N(C(=O)OC(C)(C)C)C(CCBr)C1CCOCC1
• Canonical SMILES: BrCCC(C1CCOCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24BrNO3/c1-13(2,3)18-12(16)15-11(4-7-14)10-5-8-17-9-6-10/h10-11H,4-9H2,1-3H3,(H,15,16)
• InChIKey: PUZPQHGFWSMSNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-bromo-1-(oxan-4-yl)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-bromo-1-(oxan-4-yl)propyl]carbamate
• Synonyms: TERT-BUTYL 3-BROMO-1-(TETRAHYDRO-2H-PYRAN-4-YL)PROPYLCARBAMATE

Database IDs

• CAS Number: 924817-72-1

CALCULATED PROPERTIES

• Acid pKa: 14.420099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2581372
• LogD (pH = 7.4): 2.2581372
• Log P: 2.2581372
• Molar Refractivity: 74.9477 cm^3
• Polarizability: 29.31026 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%