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

• ChemBase ID: 21258
• Molecular Formular: C17H22N2O7
• Molecular Mass: 366.36578
• Monoisotopic Mass: 366.14270105
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(c([N+](=O)[O-])cc1)C
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(c(c1)C)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C17H22N2O7/c1-10-7-11(5-6-13(10)19(23)24)25-12-8-14(15(20)21)18(9-12)16(22)26-17(2,3)4/h5-7,12,14H,8-9H2,1-4H3,(H,20,21)/t12-,14-/m0/s1
• InChIKey: QGAPUQFZYDJZGV-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687128
• PubChem SID: 160984565
• PubChem CID: 26192695

CALCULATED PROPERTIES

• Acid pKa: 3.3740776
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7135701
• LogD (pH = 7.4): -0.5834119
• Log P: 2.8259113
• Molar Refractivity: 91.0031 cm^3
• Polarizability: 34.902386 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