tert-butyl 4-[(methanesulfonyloxy)methyl]piperidine-1-carboxylate

• ChemBase ID: 39778
• Molecular Formular: C12H23NO5S
• Molecular Mass: 293.37972
• Monoisotopic Mass: 293.12969384
• SMILES: S(=O)(=O)(OCC1CCN(C(=O)OC(C)(C)C)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)COS(=O)(=O)C)OC(C)(C)C
• InChI: InChI=1S/C12H23NO5S/c1-12(2,3)18-11(14)13-7-5-10(6-8-13)9-17-19(4,15)16/h10H,5-9H2,1-4H3
• InChIKey: RXNQBVRCZIYUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(methanesulfonyloxy)methyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(methanesulfonyloxy)methyl]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-{[(methylsulfonyl)oxy]methyl}tetrahydro-1(2H)-pyridinecarboxylate; tert-Butyl 4-{[(methylsulfonyl)oxy]-methyl}tetrahydro-1(2H)-pyridinecarboxylate; tert-butyl 4-{[(methylsulfonyl)oxy]methyl}piperidine-1-carboxylate

Database IDs

• CAS Number: 161975-39-9
• MDL Number: MFCD02082459
• PubChem SID: 161003085
• PubChem CID: 2765838

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8051391
• LogD (pH = 7.4): 0.8051391
• Log P: 0.8051391
• Molar Refractivity: 70.9833 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: 73 - 76 °C; 73-76°C; 84 - 86°C
• Hydrophobicity(logP): 1.686

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%