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

• ChemBase ID: 281364
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: C(=O)(N1CC(C(CC1)c1ccc(cc1)C)N)OC(C)(C)C
• Canonical SMILES: NC1CN(CCC1c1ccc(cc1)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O2/c1-12-5-7-13(8-6-12)14-9-10-19(11-15(14)18)16(20)21-17(2,3)4/h5-8,14-15H,9-11,18H2,1-4H3
• InChIKey: VRDXVYZGXWMVNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08751900
• PubChem SID: 180666895
• PubChem CID: 43811005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14446697
• LogD (pH = 7.4): 1.138455
• Log P: 2.7710936
• Molar Refractivity: 84.4573 cm^3
• Polarizability: 33.205975 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.741

Product Information

• Purity: 95%