methyl 2-[2-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]acetate

• ChemBase ID: 804267
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: O(C(=O)Cc1c(cccc1)CNC(=O)OC(C)(C)C)C
• Canonical SMILES: COC(=O)Cc1ccccc1CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-10-12-8-6-5-7-11(12)9-13(17)19-4/h5-8H,9-10H2,1-4H3,(H,16,18)
• InChIKey: QGIIJVCXDSQLMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]acetate
• IUPAC Traditional name: methyl 2-(2-{[(tert-butoxycarbonyl)amino]methyl}phenyl)acetate
• Synonyms: METHYL 2-(2-((TERT-BUTOXYCARBONYLAMINO)METHYL)PHENYL)ACETATE

Database IDs

• CAS Number: 147410-31-9

CALCULATED PROPERTIES

• Acid pKa: 14.5132475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.374754
• LogD (pH = 7.4): 2.374754
• Log P: 2.374754
• Molar Refractivity: 75.4811 cm^3
• Polarizability: 29.575666 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%