methyl (2S,4S)-4-(4-bromo-3-methylphenoxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47466
• Molecular Formular: C13H17BrClNO3
• Molecular Mass: 350.63598
• Monoisotopic Mass: 349.00803309
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(c(c1)C)Br
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(c(c1)C)Br.Cl
• InChI: InChI=1S/C13H16BrNO3.ClH/c1-8-5-9(3-4-11(8)14)18-10-6-12(15-7-10)13(16)17-2;/h3-5,10,12,15H,6-7H2,1-2H3;1H/t10-,12-;/m0./s1
• InChIKey: TWJVUIBZZSSXGT-JGAZGGJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(4-bromo-3-methylphenoxy)pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-(4-bromo-3-methylphenoxy)pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-(4-bromo-3-methylphenoxy)-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561324
• PubChem SID: 162052229
• PubChem CID: 56831354

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4462589
• LogD (pH = 7.4): 2.461797
• Log P: 2.5173807
• Molar Refractivity: 71.0752 cm^3
• Polarizability: 28.218163 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