methyl (2S,4S)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47494
• Molecular Formular: C17H25BrClNO3
• Molecular Mass: 406.7423
• Monoisotopic Mass: 405.07063335
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Br)C(CC)(C)C
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Br)C(CC)(C)C.Cl
• InChI: InChI=1S/C17H24BrNO3.ClH/c1-5-17(2,3)11-6-7-15(13(18)8-11)22-12-9-14(19-10-12)16(20)21-4;/h6-8,12,14,19H,5,9-10H2,1-4H3;1H/t12-,14-;/m0./s1
• InChIKey: BPONSEMWHBWNQV-KYSPHBLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-[2-bromo-4-(tert-pentyl)phenoxy]-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561352
• PubChem SID: 162052257
• PubChem CID: 56831396

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9446857
• LogD (pH = 7.4): 3.9408708
• Log P: 3.9935842
• Molar Refractivity: 89.3009 cm^3
• Polarizability: 35.511635 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