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

• ChemBase ID: 47463
• Molecular Formular: C18H24BrNO5
• Molecular Mass: 414.29086
• Monoisotopic Mass: 413.08378487
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1Br)CC
• Canonical SMILES: CCc1ccc(c(c1)Br)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H24BrNO5/c1-5-11-6-7-15(13(19)8-11)24-12-9-14(16(21)22)20(10-12)17(23)25-18(2,3)4/h6-8,12,14H,5,9-10H2,1-4H3,(H,21,22)/t12-,14-/m0/s1
• InChIKey: WOAKKIOOWGTYPB-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561321
• PubChem SID: 162052226
• PubChem CID: 56831350

CALCULATED PROPERTIES

• Acid pKa: 3.0662227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6973885
• LogD (pH = 7.4): 0.6330655
• Log P: 4.0992484
• Molar Refractivity: 95.9022 cm^3
• Polarizability: 37.62587 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