tert-butyl 4-{[(pyridin-2-yl)methyl]amino}piperidine-1-carboxylate

• ChemBase ID: 812010
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)NCc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)NCc1ccccn1)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-7-13(8-11-19)18-12-14-6-4-5-9-17-14/h4-6,9,13,18H,7-8,10-12H2,1-3H3
• InChIKey: BXBJCDYQOADWQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[(pyridin-2-yl)methyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(pyridin-2-ylmethyl)amino]piperidine-1-carboxylate
• Synonyms: 1-BOC-4-[(PYRIDIN-2-YLMETHYL)-AMINO]-PIPERIDINE

Database IDs

• CAS Number: 885274-56-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5362018
• LogD (pH = 7.4): 0.10899584
• Log P: 1.3223454
• Molar Refractivity: 81.7784 cm^3
• Polarizability: 32.381573 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%