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

• ChemBase ID: 21325
• Molecular Formular: C12H13BrClNO3
• Molecular Mass: 334.59352
• Monoisotopic Mass: 332.97673296
• SMILES: N1[C@H](C(=O)OC)CC(Oc2c(cc(cc2)Cl)Br)C1
• Canonical SMILES: COC(=O)[C@H]1NCC(C1)Oc1ccc(cc1Br)Cl
• InChI: InChI=1S/C12H13BrClNO3/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/t8?,10-/m0/s1
• InChIKey: APQJWJIYJMYISH-HTLJXXAVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08688185
• PubChem SID: 160984632
• PubChem CID: 45075611

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