tert-butyl 3-amino-4-(2-ethoxy-5-fluorophenyl)piperidine-1-carboxylate

• ChemBase ID: 284487
• Molecular Formular: C18H27FN2O3
• Molecular Mass: 338.4169832
• Monoisotopic Mass: 338.20057095
• SMILES: C(=O)(N1CC(C(c2c(ccc(c2)F)OCC)CC1)N)OC(C)(C)C
• Canonical SMILES: CCOc1ccc(cc1C1CCN(CC1N)C(=O)OC(C)(C)C)F
• InChI: InChI=1S/C18H27FN2O3/c1-5-23-16-7-6-12(19)10-14(16)13-8-9-21(11-15(13)20)17(22)24-18(2,3)4/h6-7,10,13,15H,5,8-9,11,20H2,1-4H3
• InChIKey: LZIXMNPPEXDGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-4-(2-ethoxy-5-fluorophenyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-4-(2-ethoxy-5-fluorophenyl)piperidine-1-carboxylate
• Synonyms: tert-butyl 3-amino-4-(2-ethoxy-5-fluorophenyl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20502167
• PubChem SID: 180670018
• PubChem CID: 54596004

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28167093
• LogD (pH = 7.4): 1.0886616
• Log P: 2.5995107
• Molar Refractivity: 90.8443 cm^3
• Polarizability: 35.47834 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.573

Product Information

• Purity: 95%