tert-butyl 3-amino-4-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate

• ChemBase ID: 284551
• Molecular Formular: C17H25FN2O2
• Molecular Mass: 308.3910032
• Monoisotopic Mass: 308.19000627
• SMILES: C(=O)(N1CC(C(c2c(cc(cc2)F)C)CC1)N)OC(C)(C)C
• Canonical SMILES: NC1CN(CCC1c1ccc(cc1C)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25FN2O2/c1-11-9-12(18)5-6-13(11)14-7-8-20(10-15(14)19)16(21)22-17(2,3)4/h5-6,9,14-15H,7-8,10,19H2,1-4H3
• InChIKey: AJCHJTNWRNMVBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-4-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-4-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
• Synonyms: tert-butyl 3-amino-4-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20502205
• PubChem SID: 180670082
• PubChem CID: 54596045

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0014078099
• LogD (pH = 7.4): 1.2825696
• Log P: 2.9137955
• Molar Refractivity: 84.6737 cm^3
• Polarizability: 32.86855 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.834

Product Information

• Purity: 95%