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

• ChemBase ID: 47458
• Molecular Formular: C15H21BrClNO3
• Molecular Mass: 378.68914
• Monoisotopic Mass: 377.03933322
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Br)C(C)C
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Br)C(C)C.Cl
• InChI: InChI=1S/C15H20BrNO3.ClH/c1-9(2)10-4-5-14(12(16)6-10)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: KWBBYCAMIKYKQD-JZKFLRDJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561316
• PubChem SID: 162052221
• PubChem CID: 56831342

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1987123
• LogD (pH = 7.4): 3.1960833
• Log P: 3.2489684
• Molar Refractivity: 80.2248 cm^3
• Polarizability: 31.862867 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