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

• ChemBase ID: 284522
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: C(=O)(N1CC(C(c2c(C)cccc2)CC1)O)OC(C)(C)C
• Canonical SMILES: OC1CN(CCC1c1ccccc1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25NO3/c1-12-7-5-6-8-13(12)14-9-10-18(11-15(14)19)16(20)21-17(2,3)4/h5-8,14-15,19H,9-11H2,1-4H3
• InChIKey: CPDUUDZSURELND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502181
• PubChem SID: 180670053
• PubChem CID: 54596018

CALCULATED PROPERTIES

• Acid pKa: 14.472491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8779752
• LogD (pH = 7.4): 2.8779752
• Log P: 2.8779752
• Molar Refractivity: 82.7998 cm^3
• Polarizability: 32.297287 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.614

Product Information

• Purity: 95%