3-[(methanesulfonyloxy)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl acetate

• ChemBase ID: 159054
• Molecular Formular: C12H21NO5S
• Molecular Mass: 291.36384
• Monoisotopic Mass: 291.11404378
• SMILES: C1(=CC(N(C1(C)C)OC(=O)C)(C)C)COS(=O)(=O)C
• Canonical SMILES: CC(=O)ON1C(C)(C)C=C(C1(C)C)COS(=O)(=O)C
• InChI: InChI=1S/C12H21NO5S/c1-9(14)18-13-11(2,3)7-10(12(13,4)5)8-17-19(6,15)16/h7H,8H2,1-6H3
• InChIKey: IAXVRAGHABYUKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methanesulfonyloxy)methyl]-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl acetate
• IUPAC Traditional name: 3-[(methanesulfonyloxy)methyl]-2,2,5,5-tetramethylpyrrol-1-yl acetate
• Synonyms: Acetic Acid 2,5-Dihydro-2,2,5,5-tetramethyl-3-[[(methylsulfonyl)oxy]methyl]-1H-pyrrol-1-yl Ester; 1-(Acetyloxy)-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrole-3-methanol Methanesulfonate; (1-Acetoxy-2,2,5,5-tetramethyl-δ-3-pyrroline-3-methyl) Methanesulfonate

Database IDs

• CAS Number: 887352-13-8
• PubChem SID: 162253189
• PubChem CID: 29970618

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.21686128
• LogD (pH = 7.4): 0.2169145
• Log P: 0.21691519
• Molar Refractivity: 70.8823 cm^3
• Polarizability: 29.097794 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 62-64°C

Safety Information

• Storage Condition: Amber Vial, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A167880

A highly reactive diamagnetic spin-label analogue.