tert-butyl 4-{[(4-methylbenzenesulfonyl)oxy]methyl}piperidine-1-carboxylate

• ChemBase ID: 58172
• Molecular Formular: C18H27NO5S
• Molecular Mass: 369.47568
• Monoisotopic Mass: 369.16099397
• SMILES: C1CN(CCC1COS(=O)(=O)c1ccc(cc1)C)C(=O)OC(C)(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H27NO5S/c1-14-5-7-16(8-6-14)25(21,22)23-13-15-9-11-19(12-10-15)17(20)24-18(2,3)4/h5-8,15H,9-13H2,1-4H3
• InChIKey: DARTVAOOTJKHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[(4-methylbenzenesulfonyl)oxy]methyl}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[(4-methylbenzenesulfonyl)oxy]methyl}piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-({[(4-methylphenyl)sulfonyl]-oxy}methyl)piperidine-1-carboxylate; tert-butyl 4-({[(4-methylbenzene)sulfonyl]oxy}methyl)piperidine-1-carboxylate; N-Boc-4-(4-Toluenesulfonyloxymethyl)piperidine; tert-butyl 4-({[(4-methylphenyl)sulfonyl]oxy}methyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 166815-96-9
• MDL Number: MFCD05864740
• PubChem SID: 162062935
• PubChem CID: 10642851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4330866
• LogD (pH = 7.4): 3.4330866
• Log P: 3.4330866
• Molar Refractivity: 96.1735 cm^3
• Polarizability: 38.382744 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Partition Coefficient: 3.309
• Hydrophobicity(logP): 3.484

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 96%