methyl (2S,4S)-4-(3-nitrophenoxy)pyrrolidine-2-carboxylate

• ChemBase ID: 21353
• Molecular Formular: C12H14N2O5
• Molecular Mass: 266.24996
• Monoisotopic Mass: 266.09027156
• SMILES: [N+](=O)(c1cc(O[C@H]2C[C@H](NC2)C(=O)OC)ccc1)[O-]
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O5/c1-18-12(15)11-6-10(7-13-11)19-9-4-2-3-8(5-9)14(16)17/h2-5,10-11,13H,6-7H2,1H3/t10-,11-/m0/s1
• InChIKey: QTQDTXVGRHIRAP-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(3-nitrophenoxy)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(3-nitrophenoxy)pyrrolidine-2-carboxylate
• Synonyms: Methyl (2S,4S)-4-(3-nitrophenoxy)-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD08688301
• PubChem SID: 160984660
• PubChem CID: 26192809

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13643157
• LogD (pH = 7.4): 1.1237441
• Log P: 1.1751908
• Molar Refractivity: 65.7359 cm^3
• Polarizability: 25.573744 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