ol

• ChemBase ID: 160374
• Molecular Formular: C9H17N2O3
• Molecular Mass: 201.24288
• Monoisotopic Mass: 201.12391741
• SMILES: [C@H]1([C@H](C(N(C1(C)C)[O])(C)C)C(=O)O)N
• Canonical SMILES: OC(=O)[C@@H]1[C@@H](N)C(N(C1(C)C)[O])(C)C
• InChI: InChI=1S/C9H17N2O3/c1-8(2)5(7(12)13)6(10)9(3,4)11(8)14/h5-6H,10H2,1-4H3,(H,12,13)/t5-,6+/m0/s1
• InChIKey: NMRVTMYIMWZKKW-NTSWFWBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: (3R,4R)-rel-3-Amino-4-carboxy-2,2,5,5-tetramethyl-1-pyrrolidinyloxy; trans-POAC; rac trans-3-Amino-1-oxyl-2,2,5,5-tetramethylpyrrolidine-4-carboxylic Acid

Database IDs

• CAS Number: 15871-58-6
• PubChem SID: 162254509
• PubChem CID: 46780322

CALCULATED PROPERTIES

• Acid pKa: 3.8806503
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6078022
• LogD (pH = 7.4): -2.6011293
• Log P: -2.6002204
• Molar Refractivity: 49.9422 cm^3
• Polarizability: 20.386969 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A618905

A spin-label.

REFERENCES

• Tominaga, M., et al.: Chem. Pharm. Bull., 49, 1027 (2001)
• Wright, K., et al.: Tetrahedron Letters, 44, 4183 (2003)