(3S)-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid

• ChemBase ID: 163797
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C1C(N(C([C@H]1C(=O)O)(C)C)O)(C)C
• Canonical SMILES: OC(=O)[C@H]1CC(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C9H17NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h6,13H,5H2,1-4H3,(H,11,12)/t6-/m1/s1
• InChIKey: CLKPVQZFNYXFCY-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S)-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid
• Synonyms: R-(+)-3-Carboxy-2,2,5,5-tetramethyl-1-pyrrolidinyloxy; (+)-3-Carboxy-PROXYL; (+)-3-Carboxy-2,2,5,5-tetramethylpyrrolidinyl-1-oxy; (-)-3-Carboxy-PROXYL; (3S)-3-Carboxy-2,2,5,5-tetramethyl-1-pyrrolidinyloxy; (-)-3-Carboxy-2,2,5,5-tetramethylpyrrolidinyl-1-oxy

Database IDs

• CAS Number: 50525-83-2; 68354-47-2
• PubChem SID: 162257932
• PubChem CID: 854503

CALCULATED PROPERTIES

• Acid pKa: 4.6576195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30873913
• LogD (pH = 7.4): -2.0845294
• Log P: 0.6040266
• Molar Refractivity: 48.1989 cm^3
• Polarizability: 19.27312 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 205°C dec.; 210°C dec.

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C182760

The anionic form has been used to determine distribution coefficients of neutral solubilizates in anionic micelles.

Toronto Research Chemicals - C182750

The anionic form has been used to determine distribution coefficients of neutral solubilizates in anionic micelles.