tert-butyl 4-[(benzylamino)methyl]piperidine-1-carboxylate

• ChemBase ID: 811798
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)CNCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)CNCc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-18(2,3)22-17(21)20-11-9-16(10-12-20)14-19-13-15-7-5-4-6-8-15/h4-8,16,19H,9-14H2,1-3H3
• InChIKey: DRTNNOZETCFVNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(benzylamino)methyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(benzylamino)methyl]piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 4-[(BENZYLAMINO)METHYL]PIPERIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28708422
• LogD (pH = 7.4): 0.5690636
• Log P: 2.9191465
• Molar Refractivity: 89.2755 cm^3
• Polarizability: 35.126163 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%