tert-butyl 4-[(furan-2-ylmethyl)amino]piperidine-1-carboxylate

• ChemBase ID: 15048
• Molecular Formular: C15H24N2O3
• Molecular Mass: 280.36266
• Monoisotopic Mass: 280.17869264
• SMILES: C1C(CCN(C1)C(=O)OC(C)(C)C)NCc1occc1
• Canonical SMILES: O=C(N1CCC(CC1)NCc1ccco1)OC(C)(C)C
• InChI: InChI=1S/C15H24N2O3/c1-15(2,3)20-14(18)17-8-6-12(7-9-17)16-11-13-5-4-10-19-13/h4-5,10,12,16H,6-9,11H2,1-3H3
• InChIKey: FMYHQCQBDNMUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(furan-2-ylmethyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(furan-2-ylmethyl)amino]piperidine-1-carboxylate
• Synonyms: 1-N-Boc-4-(2-furfurylmethylamino)piperidine; 1-N-BOC-4-(2-Furfurylmethylamino)piperidine; 4-[(Fur-2-ylmethyl)amino]piperidine, N1-BOC protected

Database IDs

• MDL Number: MFCD06245534
• PubChem SID: 160978355
• PubChem CID: 2761048

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3088658
• LogD (pH = 7.4): 0.3534587
• Log P: 1.5187925
• Molar Refractivity: 76.8484 cm^3
• Polarizability: 30.156113 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%