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

• ChemBase ID: 47455
• Molecular Formular: C24H37NO5
• Molecular Mass: 419.55428
• Monoisotopic Mass: 419.26717329
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1C(C)(C)C)C(C)(C)C
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C24H37NO5/c1-22(2,3)15-10-11-19(17(12-15)23(4,5)6)29-16-13-18(20(26)27)25(14-16)21(28)30-24(7,8)9/h10-12,16,18H,13-14H2,1-9H3,(H,26,27)/t16-,18-/m0/s1
• InChIKey: RDEKYDXQCWNYBV-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561313
• PubChem SID: 162052218
• PubChem CID: 56831338

CALCULATED PROPERTIES

• Acid pKa: 3.9255908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8815794
• LogD (pH = 7.4): 2.2624362
• Log P: 5.4626184
• Molar Refractivity: 115.969 cm^3
• Polarizability: 45.68695 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