(2S,4S)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 47441
• Molecular Formular: C18H23BrClNO5
• Molecular Mass: 448.73592
• Monoisotopic Mass: 447.04481252
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1cc(c(c(c1Br)C)Cl)C
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1cc(C)c(c(c1Br)C)Cl)OC(C)(C)C
• InChI: InChI=1S/C18H23BrClNO5/c1-9-6-13(14(19)10(2)15(9)20)25-11-7-12(16(22)23)21(8-11)17(24)26-18(3,4)5/h6,11-12H,7-8H2,1-5H3,(H,22,23)/t11-,12-/m0/s1
• InChIKey: KJOYVFBUHXAXBU-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-4-(2-Bromo-4-chloro-3,5-dimethylphenoxy)-1 -(tert-butoxycarbonyl)-2-pyrrolidinecarboxylic aci

Database IDs

• MDL Number: MFCD13561299
• PubChem SID: 162052204
• PubChem CID: 56831317

CALCULATED PROPERTIES

• Acid pKa: 3.324246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.612324
• LogD (pH = 7.4): 1.351294
• Log P: 4.7721457
• Molar Refractivity: 101.1472 cm^3
• Polarizability: 39.51259 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false