tert-butyl (3S)-3-(methanesulfonyloxy)piperidine-1-carboxylate

• ChemBase ID: 63669
• Molecular Formular: C11H21NO5S
• Molecular Mass: 279.35314
• Monoisotopic Mass: 279.11404378
• SMILES: N1(C(=O)OC(C)(C)C)CCC[C@H](OS(=O)(=O)C)C1
• Canonical SMILES: O=C(N1CCC[C@@H](C1)OS(=O)(=O)C)OC(C)(C)C
• InChI: InChI=1S/C11H21NO5S/c1-11(2,3)16-10(13)12-7-5-6-9(8-12)17-18(4,14)15/h9H,5-8H2,1-4H3/t9-/m0/s1
• InChIKey: WLAZHMYDLUILKR-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(methanesulfonyloxy)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(methanesulfonyloxy)piperidine-1-carboxylate
• Synonyms: (S)-tert-Butyl 3-(methylsulfonyloxy)-piperidine-1-carboxylate

Database IDs

• CAS Number: 940890-90-4
• MDL Number: MFCD09953027
• PubChem SID: 162029408
• PubChem CID: 24795796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.80194134
• LogD (pH = 7.4): 0.80194134
• Log P: 0.80194134
• Molar Refractivity: 65.9445 cm^3
• Polarizability: 27.153282 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%