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

• ChemBase ID: 21197
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccccc1c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C22H25NO5/c1-22(2,3)28-21(26)23-14-16(13-18(23)20(24)25)27-19-12-8-7-11-17(19)15-9-5-4-6-10-15/h4-12,16,18H,13-14H2,1-3H3,(H,24,25)/t16-,18-/m0/s1
• InChIKey: RODPESRIABJXMD-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08686928
• PubChem SID: 160984504
• PubChem CID: 26192577

CALCULATED PROPERTIES

• Acid pKa: 3.9228146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4360182
• LogD (pH = 7.4): 0.818076
• Log P: 4.019731
• Molar Refractivity: 103.7734 cm^3
• Polarizability: 42.04577 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false