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

• ChemBase ID: 810263
• Molecular Formular: C17H25NO5S
• Molecular Mass: 355.4491
• Monoisotopic Mass: 355.14534391
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)OS(=O)(=O)c1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25NO5S/c1-13-5-7-15(8-6-13)24(20,21)23-14-9-11-18(12-10-14)16(19)22-17(2,3)4/h5-8,14H,9-12H2,1-4H3
• InChIKey: IKOMRHLHPZAEMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(4-methylbenzenesulfonyl)oxy]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(4-methylbenzenesulfonyl)oxy]piperidine-1-carboxylate
• Synonyms: 4-(TOLUENE-4-SULFONYLOXY)-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 118811-07-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9724858
• LogD (pH = 7.4): 2.9724858
• Log P: 2.9724858
• Molar Refractivity: 91.3555 cm^3
• Polarizability: 36.549156 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%