tert-butyl 4-(benzylamino)piperidine-1-carboxylate

• ChemBase ID: 74293
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(CCC(NCc2ccccc2)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)NCc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19-11-9-15(10-12-19)18-13-14-7-5-4-6-8-14/h4-8,15,18H,9-13H2,1-3H3
• InChIKey: IUJZIXJMTQNFOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(benzylamino)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(benzylamino)piperidine-1-carboxylate
• Synonyms: 4-Benzylaminopiperidine, 1-BOC protected 97%; TERT-BUTYL 4-(BENZYLAMINO)PIPERIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 206273-87-2
• MDL Number: MFCD04114987
• PubChem SID: 162039212
• PubChem CID: 15380687

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.74725693
• LogD (pH = 7.4): 0.11313836
• Log P: 2.458546
• Molar Refractivity: 84.4575 cm^3
• Polarizability: 33.282654 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%