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

• ChemBase ID: 47491
• Molecular Formular: C18H24ClNO5
• Molecular Mass: 369.83986
• Monoisotopic Mass: 369.13430055
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1CC)Cl
• Canonical SMILES: CCc1cc(Cl)ccc1O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H24ClNO5/c1-5-11-8-12(19)6-7-15(11)24-13-9-14(16(21)22)20(10-13)17(23)25-18(2,3)4/h6-8,13-14H,5,9-10H2,1-4H3,(H,21,22)/t13-,14-/m0/s1
• InChIKey: WFHFKGFBJLRQKK-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561349
• PubChem SID: 162052254
• PubChem CID: 56831392

CALCULATED PROPERTIES

• Acid pKa: 3.8451695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2759576
• LogD (pH = 7.4): 0.6934855
• Log P: 3.9345403
• Molar Refractivity: 93.0842 cm^3
• Polarizability: 36.65943 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