tert-butyl 4-(benzylamino)-3-fluoropiperidine-1-carboxylate

• ChemBase ID: 802889
• Molecular Formular: C17H25FN2O2
• Molecular Mass: 308.3910032
• Monoisotopic Mass: 308.19000627
• SMILES: C1(CCN(CC1F)C(=O)OC(C)(C)C)NCc1ccccc1
• Canonical SMILES: FC1CN(CCC1NCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)20-10-9-15(14(18)12-20)19-11-13-7-5-4-6-8-13/h4-8,14-15,19H,9-12H2,1-3H3
• InChIKey: JXBLMDWEOQDVAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(benzylamino)-3-fluoropiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(benzylamino)-3-fluoropiperidine-1-carboxylate
• Synonyms: TERT-BUTYL 4-(BENZYLAMINO)-3-FLUOROPIPERIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 934536-09-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.010376725
• LogD (pH = 7.4): 1.706176
• Log P: 2.659343
• Molar Refractivity: 83.8625 cm^3
• Polarizability: 32.971634 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%