tert-butyl N-(2-{[(tert-butoxy)carbonyl]amino}ethyl)carbamate

• ChemBase ID: 288761
• Molecular Formular: C12H24N2O4
• Molecular Mass: 260.32996
• Monoisotopic Mass: 260.17360726
• SMILES: O=C(OC(C)(C)C)NCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O4/c1-11(2,3)17-9(15)13-7-8-14-10(16)18-12(4,5)6/h7-8H2,1-6H3,(H,13,15)(H,14,16)
• InChIKey: CYEYQHANGHLVOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-{[(tert-butoxy)carbonyl]amino}ethyl)carbamate
• IUPAC Traditional name: tert-butyl N-{2-[(tert-butoxycarbonyl)amino]ethyl}carbamate
• Synonyms: Di-tert-butyl ethane-1,2-diyldicarbamate

Database IDs

• CAS Number: 33105-93-0
• PubChem SID: 180674292
• PubChem CID: 5461750

CALCULATED PROPERTIES

• Acid pKa: 14.847976
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5617521
• LogD (pH = 7.4): 1.5617521
• Log P: 1.5617521
• Molar Refractivity: 67.6146 cm^3
• Polarizability: 26.694498 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%