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

• ChemBase ID: 47439
• Molecular Formular: C23H26BrNO5
• Molecular Mass: 476.36024
• Monoisotopic Mass: 475.09943494
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1Br)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1Br)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C23H26BrNO5/c1-23(2,3)30-22(28)25-14-17(13-19(25)21(26)27)29-20-10-9-16(12-18(20)24)11-15-7-5-4-6-8-15/h4-10,12,17,19H,11,13-14H2,1-3H3,(H,26,27)/t17-,19-/m0/s1
• InChIKey: CDZATIFQQOEFHL-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561297
• PubChem SID: 162052202
• PubChem CID: 56831314

CALCULATED PROPERTIES

• Acid pKa: 3.0492263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8155427
• LogD (pH = 7.4): 1.7646035
• Log P: 5.2330523
• Molar Refractivity: 115.9972 cm^3
• Polarizability: 45.273094 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false