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

• ChemBase ID: 47444
• Molecular Formular: C15H21BrClNO3
• Molecular Mass: 378.68914
• Monoisotopic Mass: 377.03933322
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1CCC)Br
• Canonical SMILES: CCCc1cc(Br)ccc1O[C@@H]1CN[C@@H](C1)C(=O)OC.Cl
• InChI: InChI=1S/C15H20BrNO3.ClH/c1-3-4-10-7-11(16)5-6-14(10)20-12-8-13(17-9-12)15(18)19-2;/h5-7,12-13,17H,3-4,8-9H2,1-2H3;1H/t12-,13-;/m0./s1
• InChIKey: UMTSYWAAKFHGNE-QNTKWALQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561302
• PubChem SID: 162052207
• PubChem CID: 56831321

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3306613
• LogD (pH = 7.4): 3.350306
• Log P: 3.406518
• Molar Refractivity: 80.2772 cm^3
• Polarizability: 31.85755 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false