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

• ChemBase ID: 47521
• Molecular Formular: C16H19BrN2O7
• Molecular Mass: 431.23526
• Monoisotopic Mass: 430.03756296
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1[N+](=O)[O-])Br
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C16H19BrN2O7/c1-16(2,3)26-15(22)18-8-10(7-12(18)14(20)21)25-13-5-4-9(17)6-11(13)19(23)24/h4-6,10,12H,7-8H2,1-3H3,(H,20,21)/t10-,12-/m0/s1
• InChIKey: JHWMQXSEWGOPNW-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561379
• PubChem SID: 162052284
• PubChem CID: 56831436

CALCULATED PROPERTIES

• Acid pKa: 2.6356132
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3012789
• LogD (pH = 7.4): -0.42365617
• Log P: 3.0812426
• Molar Refractivity: 93.5847 cm^3
• Polarizability: 36.139713 Å^3
• Polar Surface Area: 121.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false