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

• ChemBase ID: 21242
• Molecular Formular: C21H31NO5
• Molecular Mass: 377.47454
• Monoisotopic Mass: 377.2202231
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc(C(CC)(C)C)cc1
• Canonical SMILES: CCC(c1ccc(cc1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)(C)C
• InChI: InChI=1S/C21H31NO5/c1-7-21(5,6)14-8-10-15(11-9-14)26-16-12-17(18(23)24)22(13-16)19(25)27-20(2,3)4/h8-11,16-17H,7,12-13H2,1-6H3,(H,23,24)/t16-,17-/m0/s1
• InChIKey: CAKZZHFMFXMJJW-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687136
• PubChem SID: 160984549
• PubChem CID: 26192666

CALCULATED PROPERTIES

• Acid pKa: 3.7108924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5738473
• LogD (pH = 7.4): 1.0610784
• Log P: 4.3621306
• Molar Refractivity: 101.9041 cm^3
• Polarizability: 40.251522 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false