methyl (2S,4S)-4-(2-bromo-4-chlorophenoxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47553
• Molecular Formular: C12H14BrCl2NO3
• Molecular Mass: 371.05446
• Monoisotopic Mass: 368.95341067
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Br)Cl
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Br)Cl.Cl
• InChI: InChI=1S/C12H13BrClNO3.ClH/c1-17-12(16)10-5-8(6-15-10)18-11-3-2-7(14)4-9(11)13;/h2-4,8,10,15H,5-6H2,1H3;1H/t8-,10-;/m0./s1
• InChIKey: ZKWUMYXMFNOHAE-GNAZCLTHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561411
• PubChem SID: 162052316
• PubChem CID: 56831475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5718468
• LogD (pH = 7.4): 2.556878
• Log P: 2.6080039
• Molar Refractivity: 70.8388 cm^3
• Polarizability: 28.438955 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