tert-butyl N-{2-[4-formyl-2-(2H3)methoxyphenoxy]ethyl}carbamate

• ChemBase ID: 162584
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: c1cc(c(cc1C=O)OC)OCCNC(=O)OC(C)(C)C
• Canonical SMILES: COc1cc(C=O)ccc1OCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(18)16-7-8-20-12-6-5-11(10-17)9-13(12)19-4/h5-6,9-10H,7-8H2,1-4H3,(H,16,18)
• InChIKey: ONQJWNUBKOGDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[4-formyl-2-(^2H₃)methoxyphenoxy]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[4-formyl-2-(^2H₃)methoxyphenoxy]ethyl}carbamate
• Synonyms: N-tert-Boc-2-(4-formyl-2-methoxyphenoxy)ethylamine-d3

Database IDs

• CAS Number: 1189481-50-2
• PubChem SID: 162256719
• PubChem CID: 45038401

CALCULATED PROPERTIES

• Acid pKa: 14.097168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.065519
• LogD (pH = 7.4): 2.065519
• Log P: 2.065519
• Molar Refractivity: 78.3912 cm^3
• Polarizability: 30.25353 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform,
• Apperance: Yellow Solid