(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(2,4-dibromophenoxy)pyrrolidine-2-carboxylic acid

• ChemBase ID: 47532
• Molecular Formular: C16H19Br2NO5
• Molecular Mass: 465.13376
• Monoisotopic Mass: 462.96299671
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1Br)Br
• Canonical SMILES: Brc1ccc(c(c1)Br)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C16H19Br2NO5/c1-16(2,3)24-15(22)19-8-10(7-12(19)14(20)21)23-13-5-4-9(17)6-11(13)18/h4-6,10,12H,7-8H2,1-3H3,(H,20,21)/t10-,12-/m0/s1
• InChIKey: SOEZBCROFRUHKP-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(2,4-dibromophenoxy)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-(2,4-dibromophenoxy)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-1-(tert-Butoxycarbonyl)-4-(2,4-dibromophenoxy)-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD13561390
• PubChem SID: 162052295
• PubChem CID: 56831449

CALCULATED PROPERTIES

• Acid pKa: 2.628968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1245999
• LogD (pH = 7.4): 0.4047494
• Log P: 3.9100108
• Molar Refractivity: 93.8828 cm^3
• Polarizability: 37.09492 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false