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

• ChemBase ID: 47460
• Molecular Formular: C18H19BrClNO3
• Molecular Mass: 412.70536
• Monoisotopic Mass: 411.02368315
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Br)c1ccccc1
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Br)c1ccccc1.Cl
• InChI: InChI=1S/C18H18BrNO3.ClH/c1-22-18(21)16-10-14(11-20-16)23-17-8-7-13(9-15(17)19)12-5-3-2-4-6-12;/h2-9,14,16,20H,10-11H2,1H3;1H/t14-,16-;/m0./s1
• InChIKey: HAIUXKOBNFRGAZ-DMLYUBSXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(2-bromo-4-phenylphenoxy)pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-(2-bromo-4-phenylphenoxy)pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-[(3-bromo[1,1'-biphenyl]-4-yl)-oxy]-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561318
• PubChem SID: 162052223
• PubChem CID: 56831345

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6118336
• LogD (pH = 7.4): 3.5996647
• Log P: 3.6511846
• Molar Refractivity: 91.1702 cm^3
• Polarizability: 37.24628 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false