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

• ChemBase ID: 21217
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(N(C)C)ccc1
• Canonical SMILES: CN(c1cccc(c1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)C
• InChI: InChI=1S/C18H26N2O5/c1-18(2,3)25-17(23)20-11-14(10-15(20)16(21)22)24-13-8-6-7-12(9-13)19(4)5/h6-9,14-15H,10-11H2,1-5H3,(H,21,22)/t14-,15-/m0/s1
• InChIKey: MNVAFNQGORGUKW-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687098
• PubChem SID: 160984524
• PubChem CID: 26192617

CALCULATED PROPERTIES

• Acid pKa: 3.4596925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.64892095
• LogD (pH = 7.4): -0.83440435
• Log P: 1.7485977
• Molar Refractivity: 93.0658 cm^3
• Polarizability: 35.979446 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false