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

• ChemBase ID: 47497
• Molecular Formular: C20H28ClNO5
• Molecular Mass: 397.89302
• Monoisotopic Mass: 397.16560068
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1C(C)(C)C)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(C)(C)C)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C20H28ClNO5/c1-19(2,3)14-9-12(21)7-8-16(14)26-13-10-15(17(23)24)22(11-13)18(25)27-20(4,5)6/h7-9,13,15H,10-11H2,1-6H3,(H,23,24)/t13-,15-/m0/s1
• InChIKey: NCISTJOFGQXFNU-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561355
• PubChem SID: 162052260
• PubChem CID: 56831401

CALCULATED PROPERTIES

• Acid pKa: 3.9518008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9657981
• LogD (pH = 7.4): 1.3355467
• Log P: 4.5216064
• Molar Refractivity: 102.1079 cm^3
• Polarizability: 40.31801 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