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

• ChemBase ID: 47568
• Molecular Formular: C17H22N2O7
• Molecular Mass: 366.36578
• Monoisotopic Mass: 366.14270105
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1[N+](=O)[O-])C
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H22N2O7/c1-10-5-6-14(12(7-10)19(23)24)25-11-8-13(15(20)21)18(9-11)16(22)26-17(2,3)4/h5-7,11,13H,8-9H2,1-4H3,(H,20,21)/t11-,13-/m0/s1
• InChIKey: QINLXKMNTVAZGX-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561425
• PubChem SID: 162052331
• PubChem CID: 56831491

CALCULATED PROPERTIES

• Acid pKa: 3.0967977
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.45231217
• LogD (pH = 7.4): -0.6359975
• Log P: 2.8259113
• Molar Refractivity: 91.0031 cm^3
• Polarizability: 34.90343 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