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

• ChemBase ID: 21264
• Molecular Formular: C18H25NO6
• Molecular Mass: 351.3942
• Monoisotopic Mass: 351.16818753
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H25NO6/c1-5-23-12-7-6-8-13(9-12)24-14-10-15(16(20)21)19(11-14)17(22)25-18(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3,(H,20,21)/t14-,15-/m0/s1
• InChIKey: GVWFEWSPHMSSBL-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687105
• PubChem SID: 160984571
• PubChem CID: 26192705

CALCULATED PROPERTIES

• Acid pKa: 3.4992588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.57925504
• LogD (pH = 7.4): -0.8039643
• Log P: 2.5716424
• Molar Refractivity: 89.849 cm^3
• Polarizability: 35.534595 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false