tert-butyl 3-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylate

• ChemBase ID: 284491
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: C(=O)(N1CC(C(c2cc(OC)ccc2)CC1)O)OC(C)(C)C
• Canonical SMILES: COc1cccc(c1)C1CCN(CC1O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-9-8-14(15(19)11-18)12-6-5-7-13(10-12)21-4/h5-7,10,14-15,19H,8-9,11H2,1-4H3
• InChIKey: FKVKCCHRMVALFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08461340
• PubChem SID: 180670022
• PubChem CID: 45074241

CALCULATED PROPERTIES

• Acid pKa: 14.451424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2068827
• LogD (pH = 7.4): 2.2068827
• Log P: 2.2068827
• Molar Refractivity: 84.2218 cm^3
• Polarizability: 33.060497 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.084

Product Information

• Purity: 95%