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

• ChemBase ID: 47513
• Molecular Formular: C20H30N2O5
• Molecular Mass: 378.4626
• Monoisotopic Mass: 378.21547207
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1cccc(c1)N(CC)CC
• Canonical SMILES: CCN(c1cccc(c1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)CC
• InChI: InChI=1S/C20H30N2O5/c1-6-21(7-2)14-9-8-10-15(11-14)26-16-12-17(18(23)24)22(13-16)19(25)27-20(3,4)5/h8-11,16-17H,6-7,12-13H2,1-5H3,(H,23,24)/t16-,17-/m0/s1
• InChIKey: QYJBRFJEESJRQG-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561371
• PubChem SID: 162052276
• PubChem CID: 56831425

CALCULATED PROPERTIES

• Acid pKa: 3.634337
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.323235
• LogD (pH = 7.4): -0.114158936
• Log P: 1.9217049
• Molar Refractivity: 102.563 cm^3
• Polarizability: 39.645954 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false