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

• ChemBase ID: 47450
• Molecular Formular: C16H23BrClNO3
• Molecular Mass: 392.71572
• Monoisotopic Mass: 391.05498328
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Br)C(CC)C
• Canonical SMILES: CCC(c1ccc(c(c1)Br)O[C@@H]1CN[C@@H](C1)C(=O)OC)C.Cl
• InChI: InChI=1S/C16H22BrNO3.ClH/c1-4-10(2)11-5-6-15(13(17)7-11)21-12-8-14(18-9-12)16(19)20-3;/h5-7,10,12,14,18H,4,8-9H2,1-3H3;1H/t10?,12-,14-;/m0./s1
• InChIKey: SUNFUJOHCNNULV-GBOHLOSPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561308
• PubChem SID: 162052213
• PubChem CID: 56831330

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6436043
• LogD (pH = 7.4): 3.6406927
• Log P: 3.693537
• Molar Refractivity: 84.8258 cm^3
• Polarizability: 33.686596 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