methyl (2S,4S)-4-[(1,6-dibromonaphthalen-2-yl)oxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47448
• Molecular Formular: C16H16Br2ClNO3
• Molecular Mass: 465.56414
• Monoisotopic Mass: 462.91854506
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc2c(c1Br)ccc(c2)Br
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc2c(c1Br)ccc(c2)Br.Cl
• InChI: InChI=1S/C16H15Br2NO3.ClH/c1-21-16(20)13-7-11(8-19-13)22-14-5-2-9-6-10(17)3-4-12(9)15(14)18;/h2-6,11,13,19H,7-8H2,1H3;1H/t11-,13-;/m0./s1
• InChIKey: HXRYZFNJMKUHAQ-JZKFLRDJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[(1,6-dibromonaphthalen-2-yl)oxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-[(1,6-dibromonaphthalen-2-yl)oxy]pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-[(1,6-dibromo-2-naphthyl)oxy]-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561306
• PubChem SID: 162052211
• PubChem CID: 56831327

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7267206
• LogD (pH = 7.4): 3.7111475
• Log P: 3.7621887
• Molar Refractivity: 90.107 cm^3
• Polarizability: 36.729393 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