tert-butyl 4-(methanesulfonyloxy)piperidine-1-carboxylate

• ChemBase ID: 63624
• Molecular Formular: C11H21NO5S
• Molecular Mass: 279.35314
• Monoisotopic Mass: 279.11404378
• SMILES: S(=O)(=O)(C)OC1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)OS(=O)(=O)C)OC(C)(C)C
• InChI: InChI=1S/C11H21NO5S/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15/h9H,5-8H2,1-4H3
• InChIKey: WOEQSXAIPTXOPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(methanesulfonyloxy)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(methanesulfonyloxy)piperidine-1-carboxylate
• Synonyms: 1-Boc-4-Methanesulfonyloxy-piperidine; tert-butyl 4-(methanesulfonyloxy)piperidine-1-carboxylate; tert-Butyl 4-((methylsulfonyl)oxy)piperidine-1-carboxylate; 4-Methanesulfonyloxy-piperidine-1-carboxylic acid tert-butyl ester; 4-[(Methylsulphonyl)oxy]piperidine, N-BOC protected; tert-Butyl 4-[(methylsulphonyl)oxy]piperidine-1-carboxylate

Database IDs

• CAS Number: 141699-59-4
• MDL Number: MFCD04116220
• PubChem SID: 162029363
• PubChem CID: 4184869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3445384
• LogD (pH = 7.4): 0.3445384
• Log P: 0.3445384
• Molar Refractivity: 66.1653 cm^3
• Polarizability: 27.153282 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.067

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%