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

• ChemBase ID: 47454
• Molecular Formular: C16H23BrClNO3
• Molecular Mass: 392.71572
• Monoisotopic Mass: 391.05498328
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1C(C)(C)C)Br
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1C(C)(C)C)Br.Cl
• InChI: InChI=1S/C16H22BrNO3.ClH/c1-16(2,3)12-7-10(17)5-6-14(12)21-11-8-13(18-9-11)15(19)20-4;/h5-7,11,13,18H,8-9H2,1-4H3;1H/t11-,13-;/m0./s1
• InChIKey: ZSRSYYHCNKQOAS-JZKFLRDJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561312
• PubChem SID: 162052217
• PubChem CID: 56831336

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4765503
• LogD (pH = 7.4): 3.4932542
• Log P: 3.5490155
• Molar Refractivity: 84.6999 cm^3
• Polarizability: 33.68005 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