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

• ChemBase ID: 47574
• Molecular Formular: C16H20N2O7
• Molecular Mass: 352.3392
• Monoisotopic Mass: 352.12705099
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccccc1[N+](=O)[O-]
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccccc1[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C16H20N2O7/c1-16(2,3)25-15(21)17-9-10(8-12(17)14(19)20)24-13-7-5-4-6-11(13)18(22)23/h4-7,10,12H,8-9H2,1-3H3,(H,19,20)/t10-,12-/m0/s1
• InChIKey: AQKMUZXZAQMDPI-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561431
• PubChem SID: 162052337
• PubChem CID: 20683689

CALCULATED PROPERTIES

• Acid pKa: 3.1347625
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.02583695
• LogD (pH = 7.4): -1.1437409
• Log P: 2.3124897
• Molar Refractivity: 85.9619 cm^3
• Polarizability: 33.15481 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