methyl (3S,4R)-4-formyl-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate

• ChemBase ID: 169416
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: [C@@H]1([C@H](C(N(C1(C)C)O)(C)C)C=O)C(=O)OC
• Canonical SMILES: O=C[C@@H]1[C@H](C(=O)OC)C(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C11H19NO4/c1-10(2)7(6-13)8(9(14)16-5)11(3,4)12(10)15/h6-8,15H,1-5H3/t7-,8-/m1/s1
• InChIKey: QYFHRVNHQKVCDN-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S,4R)-4-formyl-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl (3S,4R)-4-formyl-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylate
• Synonyms: (3R,4R)-rel-3-Formyl-4-(methoxycarbonyl)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy; trans-3-Formyl-4-methoxycarbonyl-2,2,5,5-tetramethylpyrrolidin-1-yloxyl Radical

Database IDs

• CAS Number: 229621-04-9
• PubChem SID: 162263548
• PubChem CID: 71316956

CALCULATED PROPERTIES

• Acid pKa: 10.834202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.030090412
• LogD (pH = 7.4): -0.030202711
• Log P: -0.030043626
• Molar Refractivity: 58.1285 cm^3
• Polarizability: 23.298891 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - F700760

A spin label.