methyl (2S)-4-(2,4-dichloro-3,5-dimethylphenoxy)pyrrolidine-2-carboxylate

• ChemBase ID: 21364
• Molecular Formular: C14H17Cl2NO3
• Molecular Mass: 318.19568
• Monoisotopic Mass: 317.05854877
• SMILES: c1(c(c(cc(c1Cl)C)OC1C[C@H](NC1)C(=O)OC)Cl)C
• Canonical SMILES: COC(=O)[C@H]1NCC(C1)Oc1cc(C)c(c(c1Cl)C)Cl
• InChI: InChI=1S/C14H17Cl2NO3/c1-7-4-11(13(16)8(2)12(7)15)20-9-5-10(17-6-9)14(18)19-3/h4,9-10,17H,5-6H2,1-3H3/t9?,10-/m0/s1
• InChIKey: ILLSBEGHCONTKT-AXDSSHIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-(2,4-dichloro-3,5-dimethylphenoxy)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-4-(2,4-dichloro-3,5-dimethylphenoxy)pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S,4S)-4-(2,4-dichloro-3,5-dimethyl-phenoxy)-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD08688217
• PubChem SID: 160984671
• PubChem CID: 45075621

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4342017
• LogD (pH = 7.4): 3.41904
• Log P: 3.4701388
• Molar Refractivity: 78.1032 cm^3
• Polarizability: 30.96837 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