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

• ChemBase ID: 21239
• Molecular Formular: C25H31NO5
• Molecular Mass: 425.51734
• Monoisotopic Mass: 425.2202231
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc(C(c2ccccc2)(C)C)cc1
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1)C(c1ccccc1)(C)C)OC(C)(C)C
• InChI: InChI=1S/C25H31NO5/c1-24(2,3)31-23(29)26-16-20(15-21(26)22(27)28)30-19-13-11-18(12-14-19)25(4,5)17-9-7-6-8-10-17/h6-14,20-21H,15-16H2,1-5H3,(H,27,28)/t20-,21-/m0/s1
• InChIKey: JIEIUPKKJXVEFA-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687132
• PubChem SID: 160984546
• PubChem CID: 26192660

CALCULATED PROPERTIES

• Acid pKa: 3.6926765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.245484
• LogD (pH = 7.4): 1.7429569
• Log P: 5.051366
• Molar Refractivity: 127.8925 cm^3
• Polarizability: 46.14405 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