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

• ChemBase ID: 21228
• Molecular Formular: C16H19BrClNO5
• Molecular Mass: 420.68276
• Monoisotopic Mass: 419.01351239
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(cc(cc1)Cl)Br
• Canonical SMILES: Clc1ccc(c(c1)Br)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C16H19BrClNO5/c1-16(2,3)24-15(22)19-8-10(7-12(19)14(20)21)23-13-5-4-9(18)6-11(13)17/h4-6,10,12H,7-8H2,1-3H3,(H,20,21)/t10-,12-/m0/s1
• InChIKey: DNLFSLRQSMZBAT-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08686969
• PubChem SID: 160984535
• PubChem CID: 26192639

CALCULATED PROPERTIES

• Acid pKa: 3.126208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3990115
• LogD (pH = 7.4): 0.28775576
• Log P: 3.745303
• Molar Refractivity: 91.0648 cm^3
• Polarizability: 36.03183 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