methyl (2S,4S)-4-(2,4,5-trichlorophenoxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47536
• Molecular Formular: C12H13Cl4NO3
• Molecular Mass: 361.04852
• Monoisotopic Mass: 358.964954
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1cc(c(cc1Cl)Cl)Cl
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1cc(Cl)c(cc1Cl)Cl.Cl
• InChI: InChI=1S/C12H12Cl3NO3.ClH/c1-18-12(17)10-2-6(5-16-10)19-11-4-8(14)7(13)3-9(11)15;/h3-4,6,10,16H,2,5H2,1H3;1H/t6-,10-;/m0./s1
• InChIKey: LTDHZZBQDKJEDG-XIWGLMHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(2,4,5-trichlorophenoxy)pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-(2,4,5-trichlorophenoxy)pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-(2,4,5-trichlorophenoxy)-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561394
• PubChem SID: 162052299
• PubChem CID: 56831454

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.025264
• LogD (pH = 7.4): 2.997922
• Log P: 3.0473406
• Molar Refractivity: 72.8256 cm^3
• Polarizability: 29.443005 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false