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

• ChemBase ID: 47452
• Molecular Formular: C15H21BrClNO3
• Molecular Mass: 378.68914
• Monoisotopic Mass: 377.03933322
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1C(C)C)Br
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1C(C)C)Br.Cl
• InChI: InChI=1S/C15H20BrNO3.ClH/c1-9(2)12-6-10(16)4-5-14(12)20-11-7-13(17-8-11)15(18)19-3;/h4-6,9,11,13,17H,7-8H2,1-3H3;1H/t11-,13-;/m0./s1
• InChIKey: SYSXQZRNNGPJEQ-JZKFLRDJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561310
• PubChem SID: 162052215
• PubChem CID: 56831333

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1746166
• LogD (pH = 7.4): 3.192957
• Log P: 3.2489684
• Molar Refractivity: 80.2248 cm^3
• Polarizability: 31.85695 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