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

• ChemBase ID: 47495
• Molecular Formular: C21H30ClNO5
• Molecular Mass: 411.9196
• Monoisotopic Mass: 411.18125075
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1Cl)C(CC)(C)C
• Canonical SMILES: CCC(c1ccc(c(c1)Cl)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)(C)C
• InChI: InChI=1S/C21H30ClNO5/c1-7-21(5,6)13-8-9-17(15(22)10-13)27-14-11-16(18(24)25)23(12-14)19(26)28-20(2,3)4/h8-10,14,16H,7,11-12H2,1-6H3,(H,24,25)/t14-,16-/m0/s1
• InChIKey: GTPIAVOUBNDUMQ-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561353
• PubChem SID: 162052258
• PubChem CID: 56831398

CALCULATED PROPERTIES

• Acid pKa: 3.621917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0919647
• LogD (pH = 7.4): 1.63091
• Log P: 4.966175
• Molar Refractivity: 106.7089 cm^3
• Polarizability: 42.174145 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