pentachlorophenyl (2S)-5-oxopyrrolidine-2-carboxylate

• ChemBase ID: 133207
• Molecular Formular: C11H6Cl5NO3
• Molecular Mass: 377.43524
• Monoisotopic Mass: 374.87903146
• SMILES: C1CC(=O)N[C@@H]1C(=O)Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1)Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C11H6Cl5NO3/c12-5-6(13)8(15)10(9(16)7(5)14)20-11(19)3-1-2-4(18)17-3/h3H,1-2H2,(H,17,18)/t3-/m0/s1
• InChIKey: ZKGMBAZWQLUSMW-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentachlorophenyl (2S)-5-oxopyrrolidine-2-carboxylate
• IUPAC Traditional name: pentachlorophenyl (2S)-5-oxopyrrolidine-2-carboxylate
• Synonyms: L-Pyroglutamic acid pentachlorophenyl ester

Database IDs

• CAS Number: 28990-85-4
• EC Number: 249-360-2
• MDL Number: MFCD00057185
• PubChem SID: 162227484; 24899048
• PubChem CID: 3035255

CALCULATED PROPERTIES

• Acid pKa: 7.4330926
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9299467
• LogD (pH = 7.4): 3.693234
• Log P: 3.9344063
• Molar Refractivity: 76.6585 cm^3
• Polarizability: 30.735682 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C