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

• ChemBase ID: 47438
• Molecular Formular: C14H19BrClNO3
• Molecular Mass: 364.66256
• Monoisotopic Mass: 363.02368315
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1c(cc(cc1)Br)CC
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1CC)Br.Cl
• InChI: InChI=1S/C14H18BrNO3.ClH/c1-3-9-6-10(15)4-5-13(9)19-11-7-12(16-8-11)14(17)18-2;/h4-6,11-12,16H,3,7-8H2,1-2H3;1H/t11-,12-;/m0./s1
• InChIKey: WAARJOZYSJCPDM-FXMYHANSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561296
• PubChem SID: 162052201
• PubChem CID: 56831312

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8856964
• LogD (pH = 7.4): 2.9056845
• Log P: 2.9619493
• Molar Refractivity: 75.6762 cm^3
• Polarizability: 30.036057 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