(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(2,5-dichlorophenoxy)pyrrolidine-2-carboxylic acid

• ChemBase ID: 21193
• Molecular Formular: C16H19Cl2NO5
• Molecular Mass: 376.23176
• Monoisotopic Mass: 375.06402807
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Cl
• InChI: InChI=1S/C16H19Cl2NO5/c1-16(2,3)24-15(22)19-8-10(7-12(19)14(20)21)23-13-6-9(17)4-5-11(13)18/h4-6,10,12H,7-8H2,1-3H3,(H,20,21)/t10-,12-/m0/s1
• InChIKey: ZZCRZCHEAZGKES-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(2,5-dichlorophenoxy)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-(2,5-dichlorophenoxy)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-1-(tert-Butoxycarbonyl)-4-(2,5-dichloro-phenoxy)-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD08687092
• PubChem SID: 160984500
• PubChem CID: 26192569

CALCULATED PROPERTIES

• Acid pKa: 3.566782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6532079
• LogD (pH = 7.4): 0.22624996
• Log P: 3.580595
• Molar Refractivity: 88.2468 cm^3
• Polarizability: 35.045807 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