(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylic acid

• ChemBase ID: 21219
• Molecular Formular: C20H29NO5
• Molecular Mass: 363.44796
• Monoisotopic Mass: 363.20457303
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(C(C)(C)C)ccc1
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1cccc(c1)C(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C20H29NO5/c1-19(2,3)13-8-7-9-14(10-13)25-15-11-16(17(22)23)21(12-15)18(24)26-20(4,5)6/h7-10,15-16H,11-12H2,1-6H3,(H,22,23)/t15-,16-/m0/s1
• InChIKey: WJRYEPPLCGMVNX-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-1-(tert-Butoxycarbonyl)-4-[3-(tert-butyl)-phenoxy]-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD08687072
• PubChem SID: 160984526
• PubChem CID: 26192621

CALCULATED PROPERTIES

• Acid pKa: 3.6124063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0341735
• LogD (pH = 7.4): 0.57889205
• Log P: 3.917562
• Molar Refractivity: 97.3031 cm^3
• Polarizability: 38.416233 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