tert-butyl N-[2-(4-nitrophenoxy)ethyl]carbamate

• ChemBase ID: 293336
• Molecular Formular: C13H18N2O5
• Molecular Mass: 282.29242
• Monoisotopic Mass: 282.12157169
• SMILES: O=C(OC(C)(C)C)NCCOc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: O=C(OC(C)(C)C)NCCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H18N2O5/c1-13(2,3)20-12(16)14-8-9-19-11-6-4-10(5-7-11)15(17)18/h4-7H,8-9H2,1-3H3,(H,14,16)
• InChIKey: LDOYKECYRDLCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(4-nitrophenoxy)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(4-nitrophenoxy)ethyl]carbamate
• Synonyms: tert-Butyl (2-(4-nitrophenoxy)ethyl)carbamate

Database IDs

• CAS Number: 159184-14-2
• PubChem SID: 180678867
• PubChem CID: 18173671

CALCULATED PROPERTIES

• Acid pKa: 13.840179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4506724
• LogD (pH = 7.4): 2.4506721
• Log P: 2.4506724
• Molar Refractivity: 71.6645 cm^3
• Polarizability: 27.73947 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%