tert-butyl N-(3-bromo-1-cyclohexylpropyl)carbamate

• ChemBase ID: 811777
• Molecular Formular: C14H26BrNO2
• Molecular Mass: 320.26574
• Monoisotopic Mass: 319.11469108
• SMILES: N(C(=O)OC(C)(C)C)C(CCBr)C1CCCCC1
• Canonical SMILES: BrCCC(C1CCCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H26BrNO2/c1-14(2,3)18-13(17)16-12(9-10-15)11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3,(H,16,17)
• InChIKey: SJYBJDIOAVOWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-bromo-1-cyclohexylpropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-bromo-1-cyclohexylpropyl)carbamate
• Synonyms: TERT-BUTYL 3-BROMO-1-CYCLOHEXYLPROPYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 14.60449
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9506338
• LogD (pH = 7.4): 3.9506338
• Log P: 3.9506338
• Molar Refractivity: 77.3992 cm^3
• Polarizability: 30.375694 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%