tert-butyl N-[(tert-butoxy)carbonyl]-N-(prop-2-en-1-yl)carbamate

• ChemBase ID: 800904
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: N(CC=C)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: C=CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-8-9-14(10(15)17-12(2,3)4)11(16)18-13(5,6)7/h8H,1,9H2,2-7H3
• InChIKey: YLJIUBLSFUQBSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(tert-butoxy)carbonyl]-N-(prop-2-en-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(tert-butoxycarbonyl)-N-(prop-2-en-1-yl)carbamate
• Synonyms: N,N-Bis-Boc-N-allylamine

Database IDs

• CAS Number: 115269-99-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2597475
• LogD (pH = 7.4): 3.2597475
• Log P: 3.2597475
• Molar Refractivity: 68.9496 cm^3
• Polarizability: 27.125124 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%