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

• ChemBase ID: 162518
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: c1cccc(c1OCCNC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1ccccc1OCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21NO4/c1-14(2,3)19-13(16)15-9-10-18-12-8-6-5-7-11(12)17-4/h5-8H,9-10H2,1-4H3,(H,15,16)
• InChIKey: RGFYUJKXCGVQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[2-(^2H₃)methoxyphenoxy]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[2-(^2H₃)methoxyphenoxy]ethyl}carbamate
• Synonyms: 2-(3-Methoxyphenoxy)ethan-t-boc-amine-d3; 2-(2-t-Boc-aminoethoxy)anisole-d3

Database IDs

• PubChem SID: 162256653
• PubChem CID: 45038391

CALCULATED PROPERTIES

• Acid pKa: 14.417216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3530169
• LogD (pH = 7.4): 2.3530169
• Log P: 2.3530169
• Molar Refractivity: 71.8072 cm^3
• Polarizability: 28.332113 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid