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

• ChemBase ID: 21257
• Molecular Formular: C16H20N2O7
• Molecular Mass: 352.3392
• Monoisotopic Mass: 352.12705099
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C16H20N2O7/c1-16(2,3)25-15(21)17-9-12(8-13(17)14(19)20)24-11-6-4-10(5-7-11)18(22)23/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13-/m0/s1
• InChIKey: YMUUKTKPQPJUOH-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687135
• PubChem SID: 160984564
• PubChem CID: 20683690

CALCULATED PROPERTIES

• Acid pKa: 3.2634583
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.09501505
• LogD (pH = 7.4): -1.1210977
• Log P: 2.3124897
• Molar Refractivity: 85.9619 cm^3
• Polarizability: 33.15149 Å^3
• Polar Surface Area: 121.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false