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

• ChemBase ID: 47437
• 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(cc1CC)Br
• Canonical SMILES: CCc1cc(Br)ccc1O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H24BrNO5/c1-5-11-8-12(19)6-7-15(11)24-13-9-14(16(21)22)20(10-13)17(23)25-18(2,3)4/h6-8,13-14H,5,9-10H2,1-4H3,(H,21,22)/t13-,14-/m0/s1
• InChIKey: OZNGIWZHNULOJX-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561295
• PubChem SID: 162052200
• PubChem CID: 56831311

CALCULATED PROPERTIES

• Acid pKa: 3.299577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9159919
• LogD (pH = 7.4): 0.673058
• Log P: 4.0992484
• Molar Refractivity: 95.9022 cm^3
• Polarizability: 37.62002 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