tert-butyl 3-hydroxy-4-(4-methoxy-2-methylphenyl)piperidine-1-carboxylate

• ChemBase ID: 284565
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: C(=O)(N1CC(C(c2c(cc(cc2)OC)C)CC1)O)OC(C)(C)C
• Canonical SMILES: COc1ccc(c(c1)C)C1CCN(CC1O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H27NO4/c1-12-10-13(22-5)6-7-14(12)15-8-9-19(11-16(15)20)17(21)23-18(2,3)4/h6-7,10,15-16,20H,8-9,11H2,1-5H3
• InChIKey: LEHBGYFIVGFOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-hydroxy-4-(4-methoxy-2-methylphenyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-hydroxy-4-(4-methoxy-2-methylphenyl)piperidine-1-carboxylate
• Synonyms: tert-butyl 3-hydroxy-4-(4-methoxy-2-methylphenyl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20502218
• PubChem SID: 180670096
• PubChem CID: 54596058

CALCULATED PROPERTIES

• Acid pKa: 14.488347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.720304
• LogD (pH = 7.4): 2.720304
• Log P: 2.720304
• Molar Refractivity: 89.263 cm^3
• Polarizability: 34.82276 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.533

Product Information

• Purity: 95%