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

• ChemBase ID: 284476
• Molecular Formular: C17H25FN2O3
• Molecular Mass: 324.3904032
• Monoisotopic Mass: 324.18492089
• SMILES: C(=O)(N1CC(C(c2cc(c(cc2)OC)F)CC1)N)OC(C)(C)C
• Canonical SMILES: COc1ccc(cc1F)C1CCN(CC1N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25FN2O3/c1-17(2,3)23-16(21)20-8-7-12(14(19)10-20)11-5-6-15(22-4)13(18)9-11/h5-6,9,12,14H,7-8,10,19H2,1-4H3
• InChIKey: QDYHKYUYQAKZIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502158
• PubChem SID: 180670007
• PubChem CID: 54595995

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6659691
• LogD (pH = 7.4): 0.6366846
• Log P: 2.2427027
• Molar Refractivity: 86.0957 cm^3
• Polarizability: 33.64451 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.244

Product Information

• Purity: 95%