methyl (2S,4S)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47583
• Molecular Formular: C13H14ClF3N2O5
• Molecular Mass: 370.7088696
• Monoisotopic Mass: 370.0543339
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F.Cl
• InChI: InChI=1S/C13H13F3N2O5.ClH/c1-22-12(19)9-5-8(6-17-9)23-11-3-2-7(13(14,15)16)4-10(11)18(20)21;/h2-4,8-9,17H,5-6H2,1H3;1H/t8-,9-;/m0./s1
• InChIKey: QUBIBRRPDOVUGM-OZZZDHQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-[2-nitro-4-(trifluoromethyl)-phenoxy]-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561440
• PubChem SID: 162052346
• PubChem CID: 56831510

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0786563
• LogD (pH = 7.4): 2.0090485
• Log P: 2.0530393
• Molar Refractivity: 71.7096 cm^3
• Polarizability: 26.949009 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false