tert-butyl N-[2-(3-methoxyphenoxy)ethyl]carbamate

• ChemBase ID: 163246
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: c1(cccc(c1)OCCNC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cccc(c1)OCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21NO4/c1-14(2,3)19-13(16)15-8-9-18-12-7-5-6-11(10-12)17-4/h5-7,10H,8-9H2,1-4H3,(H,15,16)
• InChIKey: SVKODNHQVRWQFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(3-methoxyphenoxy)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(3-methoxyphenoxy)ethyl]carbamate
• Synonyms: N-tert-Butoxycarbonyl 2-(m-Methoxyphenoxy)ethylamine; N-tert-Butoxycarbonyl-2-(3-methoxyphenoxy)ethanamine

Database IDs

• PubChem SID: 162257381
• PubChem CID: 71314356

CALCULATED PROPERTIES

• Acid pKa: 14.402552
• 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: 28.329647 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane,
• Apperance: Pale Yellow Oil