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

• ChemBase ID: 47436
• Molecular Formular: C13H17BrClNO4
• Molecular Mass: 366.63538
• Monoisotopic Mass: 365.00294771
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Br)OC
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Br)OC.Cl
• InChI: InChI=1S/C13H16BrNO4.ClH/c1-17-8-3-4-12(10(14)5-8)19-9-6-11(15-7-9)13(16)18-2;/h3-5,9,11,15H,6-7H2,1-2H3;1H/t9-,11-;/m0./s1
• InChIKey: CEQBDYAXJDVEQI-ROLPUNSJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561294
• PubChem SID: 162052199
• PubChem CID: 56831309

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7908905
• LogD (pH = 7.4): 1.7927486
• Log P: 1.846288
• Molar Refractivity: 72.4972 cm^3
• Polarizability: 29.03851 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false