tert-butyl 4-(2,5-dimethoxyphenyl)-3-hydroxypiperidine-1-carboxylate

• ChemBase ID: 284546
• Molecular Formular: C18H27NO5
• Molecular Mass: 337.41068
• Monoisotopic Mass: 337.18892297
• SMILES: C(=O)(N1CC(C(c2c(ccc(c2)OC)OC)CC1)O)OC(C)(C)C
• Canonical SMILES: COc1ccc(cc1C1CCN(CC1O)C(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C18H27NO5/c1-18(2,3)24-17(21)19-9-8-13(15(20)11-19)14-10-12(22-4)6-7-16(14)23-5/h6-7,10,13,15,20H,8-9,11H2,1-5H3
• InChIKey: BBHUKSVDMZZFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2,5-dimethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2,5-dimethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
• Synonyms: tert-butyl 4-(2,5-dimethoxyphenyl)-3-hydroxypiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20502200
• PubChem SID: 180670077
• PubChem CID: 54596040

CALCULATED PROPERTIES

• Acid pKa: 14.402277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0492113
• LogD (pH = 7.4): 2.0492113
• Log P: 2.0492113
• Molar Refractivity: 90.685 cm^3
• Polarizability: 35.593575 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.773

Product Information

• Purity: 95%