methyl (2S,4S)-4-(4-methyl-2-nitrophenoxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47569
• Molecular Formular: C13H17ClN2O5
• Molecular Mass: 316.73748
• Monoisotopic Mass: 316.08259933
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1[N+](=O)[O-])C
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1[N+](=O)[O-])C.Cl
• InChI: InChI=1S/C13H16N2O5.ClH/c1-8-3-4-12(11(5-8)15(17)18)20-9-6-10(14-7-9)13(16)19-2;/h3-5,9-10,14H,6-7H2,1-2H3;1H/t9-,10-;/m0./s1
• InChIKey: MHCWYYNYSJVZMU-IYPAPVHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(4-methyl-2-nitrophenoxy)pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-(4-methyl-2-nitrophenoxy)pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-(4-methyl-2-nitrophenoxy)-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561426
• PubChem SID: 162052332
• PubChem CID: 56831492

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69971627
• LogD (pH = 7.4): 1.643026
• Log P: 1.6886122
• Molar Refractivity: 70.7771 cm^3
• Polarizability: 27.328835 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false