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

• ChemBase ID: 796485
• Molecular Formular: C17H25NO5S
• Molecular Mass: 355.4491
• Monoisotopic Mass: 355.14534391
• SMILES: N1(C[C@@H](CC1)COS(=O)(=O)c1ccc(cc1)C)C(=O)OC(C)(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1CCN(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/t14-/m1/s1
• InChIKey: WPYAOABDDALQSO-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 330797-71-2

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

Product Information

• Purity: 97%