tert-butyl 3-amino-4-(2,4-dimethoxyphenyl)piperidine-1-carboxylate

• ChemBase ID: 284564
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: C(=O)(N1CC(C(c2c(cc(cc2)OC)OC)CC1)N)OC(C)(C)C
• Canonical SMILES: COc1cc(OC)ccc1C1CCN(CC1N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O4/c1-18(2,3)24-17(21)20-9-8-13(15(19)11-20)14-7-6-12(22-4)10-16(14)23-5/h6-7,10,13,15H,8-9,11,19H2,1-5H3
• InChIKey: IVGNUCCVATZZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502217
• PubChem SID: 180670095
• PubChem CID: 54596057

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9571794
• LogD (pH = 7.4): 0.36984634
• Log P: 1.9423295
• Molar Refractivity: 92.3425 cm^3
• Polarizability: 36.48278 Å^3
• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.85

Product Information

• Purity: 95%