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

• ChemBase ID: 47457
• Molecular Formular: C19H26BrNO5
• Molecular Mass: 428.31744
• Monoisotopic Mass: 427.09943494
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1Br)C(C)C
• Canonical SMILES: CC(c1ccc(c(c1)Br)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)C
• InChI: InChI=1S/C19H26BrNO5/c1-11(2)12-6-7-16(14(20)8-12)25-13-9-15(17(22)23)21(10-13)18(24)26-19(3,4)5/h6-8,11,13,15H,9-10H2,1-5H3,(H,22,23)/t13-,15-/m0/s1
• InChIKey: OWTSMXWXVIOKGJ-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561315
• PubChem SID: 162052220
• PubChem CID: 56831341

CALCULATED PROPERTIES

• Acid pKa: 3.060728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9793437
• LogD (pH = 7.4): 0.9193437
• Log P: 4.3862677
• Molar Refractivity: 100.4508 cm^3
• Polarizability: 39.443275 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