tert-butyl N-[5-(aminomethyl)pyridin-2-yl]-N-[(tert-butoxy)carbonyl]carbamate

• ChemBase ID: 88648
• Molecular Formular: C16H25N3O4
• Molecular Mass: 323.3874
• Monoisotopic Mass: 323.1845063
• SMILES: N(c1ccc(cn1)CN)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: NCc1ccc(nc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O4/c1-15(2,3)22-13(20)19(14(21)23-16(4,5)6)12-8-7-11(9-17)10-18-12/h7-8,10H,9,17H2,1-6H3
• InChIKey: UHNNGDBVHLMPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(aminomethyl)pyridin-2-yl]-N-[(tert-butoxy)carbonyl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(aminomethyl)pyridin-2-yl]-N-(tert-butoxycarbonyl)carbamate
• Synonyms: Bis(tert-butyl) [5-(aminomethyl)pyridin-2-yl]imidodicarbonate; 5-(Aminomethyl)-2-[bis(tert-butoxycarbonyl)amino]pyridine; 2-Amino-5-(aminomethyl)pyridine, 2,2-Bis-BOC protected

Database IDs

• CAS Number: 1027511-51-8
• PubChem SID: 162075569
• PubChem CID: 45073332

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23244062
• LogD (pH = 7.4): 1.0325361
• Log P: 2.6890097
• Molar Refractivity: 86.1945 cm^3
• Polarizability: 33.888077 Å^3
• Polar Surface Area: 94.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant