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

• ChemBase ID: 281350
• Molecular Formular: C16H23FN2O2
• Molecular Mass: 294.3644232
• Monoisotopic Mass: 294.17435621
• SMILES: C(=O)(N1CC(C(CC1)c1ccc(cc1)F)N)OC(C)(C)C
• Canonical SMILES: NC1CN(CCC1c1ccc(cc1)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-9-8-13(14(18)10-19)11-4-6-12(17)7-5-11/h4-7,13-14H,8-10,18H2,1-3H3
• InChIKey: DWRQZVPMOAKIDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08751891
• PubChem SID: 180666881
• PubChem CID: 43810999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.51183873
• LogD (pH = 7.4): 0.7808334
• Log P: 2.400374
• Molar Refractivity: 79.6325 cm^3
• Polarizability: 31.107155 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.385

Product Information

• Purity: 95%