tert-butyl 3-[(4-methylbenzenesulfonyl)oxy]pyrrolidine-1-carboxylate

• ChemBase ID: 58966
• Molecular Formular: C16H23NO5S
• Molecular Mass: 341.42252
• Monoisotopic Mass: 341.12969384
• SMILES: S(=O)(=O)(OC1CN(C(=O)OC(C)(C)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO5S/c1-12-5-7-14(8-6-12)23(19,20)22-13-9-10-17(11-13)15(18)21-16(2,3)4/h5-8,13H,9-11H2,1-4H3
• InChIKey: MWACHFODPQVXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(4-methylbenzenesulfonyl)oxy]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(4-methylbenzenesulfonyl)oxy]pyrrolidine-1-carboxylate
• Synonyms: 3-[[(4-Methylphenyl)sulfonyl]oxy]-1-Pyrrolidinecarboxylic Acid 1,1-Dimethylethyl Ester; tert-Butyl 3-[[(4-methylphenyl)sulfonyl]oxy]-1-pyrrolidinecarboxylate; 1-Boc-3-tosyloxypyrrolidine; tert-Butyl 3-{[(4-methylphenyl)sulfonyl]-oxy}pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 103057-45-0
• MDL Number: MFCD07787191
• PubChem SID: 162063729
• PubChem CID: 13591085

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9125261
• LogD (pH = 7.4): 2.9125261
• Log P: 2.9125261
• Molar Refractivity: 86.4901 cm^3
• Polarizability: 34.716774 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 77-79°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false