methyl (2S,4S)-4-[(trichloroacetyl)oxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 45683
• Molecular Formular: C8H11Cl4NO4
• Molecular Mass: 326.98924
• Monoisotopic Mass: 324.94421856
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)OC(=O)C(Cl)(Cl)Cl
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)OC(=O)C(Cl)(Cl)Cl.Cl
• InChI: InChI=1S/C8H10Cl3NO4.ClH/c1-15-6(13)5-2-4(3-12-5)16-7(14)8(9,10)11;/h4-5,12H,2-3H2,1H3;1H/t4-,5-;/m0./s1
• InChIKey: CAKJXBYPNRBTIU-FHAQVOQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[(trichloroacetyl)oxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-[(trichloroacetyl)oxy]pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-[(2,2,2-trichloroacetyl)oxy]-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13559718
• PubChem SID: 162050446
• PubChem CID: 56829480

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22138447
• LogD (pH = 7.4): 1.0604532
• Log P: 1.0945688
• Molar Refractivity: 58.8174 cm^3
• Polarizability: 23.718521 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false