methyl 1-(5-nitrofuran-2-carbonyl)pyrrolidine-2-carboxylate

• ChemBase ID: 273088
• Molecular Formular: C11H12N2O6
• Molecular Mass: 268.22278
• Monoisotopic Mass: 268.06953611
• SMILES: N1(C(=O)c2oc([N+](=O)[O-])cc2)C(C(=O)OC)CCC1
• Canonical SMILES: COC(=O)C1CCCN1C(=O)c1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O6/c1-18-11(15)7-3-2-6-12(7)10(14)8-4-5-9(19-8)13(16)17/h4-5,7H,2-3,6H2,1H3
• InChIKey: QKPRPDVPYDVQBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(5-nitrofuran-2-carbonyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 1-(5-nitrofuran-2-carbonyl)pyrrolidine-2-carboxylate
• Synonyms: methyl 1-[(5-nitrofuran-2-yl)carbonyl]pyrrolidine-2-carboxylate

Database IDs

• MDL Number: MFCD12488690
• PubChem SID: 164328998
• PubChem CID: 43410225

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6023912
• LogD (pH = 7.4): 0.6023912
• Log P: 0.6023912
• Molar Refractivity: 62.0387 cm^3
• Polarizability: 23.290457 Å^3
• Polar Surface Area: 105.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.547

Product Information

• Purity: 95%