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

• ChemBase ID: 47493
• Molecular Formular: C21H30BrNO5
• Molecular Mass: 456.3706
• Monoisotopic Mass: 455.13073507
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1Br)C(CC)(C)C
• Canonical SMILES: CCC(c1ccc(c(c1)Br)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)(C)C
• InChI: InChI=1S/C21H30BrNO5/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: JTIRYTSRVCOHJW-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561351
• PubChem SID: 162052256
• PubChem CID: 56831395

CALCULATED PROPERTIES

• Acid pKa: 3.0541742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.717925
• LogD (pH = 7.4): 1.6630862
• Log P: 5.130883
• Molar Refractivity: 109.5269 cm^3
• Polarizability: 43.08451 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