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

• ChemBase ID: 267000
• Molecular Formular: C17H25NO5S
• Molecular Mass: 355.4491
• Monoisotopic Mass: 355.14534391
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OCC1CN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25NO5S/c1-13-5-7-15(8-6-13)24(20,21)22-12-14-9-10-18(11-14)16(19)23-17(2,3)4/h5-8,14H,9-12H2,1-4H3
• InChIKey: WPYAOABDDALQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-{[(4-methylbenzenesulfonyl)oxy]methyl}pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-{[(4-methylbenzenesulfonyl)oxy]methyl}pyrrolidine-1-carboxylate
• Synonyms: tert-butyl 3-({[(4-methylbenzene)sulfonyl]oxy}methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((tosyloxy)methyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 114214-70-9
• MDL Number: MFCD08704608
• PubChem SID: 164322910
• PubChem CID: 20067158

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0300746
• LogD (pH = 7.4): 3.0300746
• Log P: 3.0300746
• Molar Refractivity: 91.4737 cm^3
• Polarizability: 36.549183 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.925

Product Information

• Purity: 95%; 95+%