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

• ChemBase ID: 21262
• Molecular Formular: C18H24ClNO5
• Molecular Mass: 369.83986
• Monoisotopic Mass: 369.13430055
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(c(cc1)Cl)CC
• Canonical SMILES: CCc1cc(ccc1Cl)O[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(6-7-14(11)19)24-13-9-15(16(21)22)20(10-13)17(23)25-18(2,3)4/h6-8,13,15H,5,9-10H2,1-4H3,(H,21,22)/t13-,15-/m0/s1
• InChIKey: BSKITYYFATYHNV-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(4-chloro-3-ethylphenoxy)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-(4-chloro-3-ethylphenoxy)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-1-(tert-Butoxycarbonyl)-4-(4-chloro-3-ethylphenoxy)-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD08687076
• PubChem SID: 160984569
• PubChem CID: 26192702

CALCULATED PROPERTIES

• Acid pKa: 3.7123325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1476483
• LogD (pH = 7.4): 0.6340776
• Log P: 3.9345403
• Molar Refractivity: 93.0842 cm^3
• Polarizability: 36.658737 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