tert-butyl 3-[(methanesulfonyloxy)methyl]piperidine-1-carboxylate

• ChemBase ID: 63629
• Molecular Formular: C12H23NO5S
• Molecular Mass: 293.37972
• Monoisotopic Mass: 293.12969384
• SMILES: S(=O)(=O)(C)OCC1CCCN(C(=O)OC(C)(C)C)C1
• Canonical SMILES: O=C(N1CCCC(C1)COS(=O)(=O)C)OC(C)(C)C
• InChI: InChI=1S/C12H23NO5S/c1-12(2,3)18-11(14)13-7-5-6-10(8-13)9-17-19(4,15)16/h10H,5-9H2,1-4H3
• InChIKey: NEZJCDLNARUJSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(methanesulfonyloxy)methyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(methanesulfonyloxy)methyl]piperidine-1-carboxylate
• Synonyms: tert-butyl 3-[(methanesulfonyloxy)methyl]piperidine-1-carboxylate; tert-Butyl 3-(methylsulfonyloxymethyl)-piperidine-1-carboxylate

Database IDs

• CAS Number: 162166-99-6
• MDL Number: MFCD06795963
• PubChem SID: 162029368
• PubChem CID: 22647269

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8466959
• LogD (pH = 7.4): 0.8466959
• Log P: 0.8466959
• Molar Refractivity: 70.8845 cm^3
• Polarizability: 28.977322 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.686

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%