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

• ChemBase ID: 273082
• Molecular Formular: C11H12N2O5S
• Molecular Mass: 284.28838
• Monoisotopic Mass: 284.04669249
• SMILES: N1(C(=O)c2sc([N+](=O)[O-])cc2)C(C(=O)OC)CCC1
• Canonical SMILES: COC(=O)C1CCCN1C(=O)c1ccc(s1)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O5S/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: FEWRUDJRBWVDNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12644126
• PubChem SID: 164328992
• PubChem CID: 43410073

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5317309
• LogD (pH = 7.4): 1.5317309
• Log P: 1.5317309
• Molar Refractivity: 66.4443 cm^3
• Polarizability: 25.07768 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.09

Product Information

• Purity: 95%