methyl (2S,4S)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47442
• Molecular Formular: C14H18BrCl2NO3
• Molecular Mass: 399.10762
• Monoisotopic Mass: 396.9847108
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1cc(c(c(c1Br)C)Cl)C
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1cc(C)c(c(c1Br)C)Cl.Cl
• InChI: InChI=1S/C14H17BrClNO3.ClH/c1-7-4-11(12(15)8(2)13(7)16)20-9-5-10(17-6-9)14(18)19-3;/h4,9-10,17H,5-6H2,1-3H3;1H/t9-,10-;/m0./s1
• InChIKey: ZIXYYYDFAOTUNZ-IYPAPVHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-(2-bromo-4-chloro-3,5-dimethyl-phenoxy)-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561300
• PubChem SID: 162052205
• PubChem CID: 56831318

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.592596
• LogD (pH = 7.4): 3.5829668
• Log P: 3.6348467
• Molar Refractivity: 80.9212 cm^3
• Polarizability: 31.922606 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false