ethyl 2-amino-1-(furan-2-ylmethyl)-4,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 245992
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: c1(c(n(c(c1C)C)Cc1occc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)c(n(c1N)Cc1ccco1)C
• InChI: InChI=1S/C14H18N2O3/c1-4-18-14(17)12-9(2)10(3)16(13(12)15)8-11-6-5-7-19-11/h5-7H,4,8,15H2,1-3H3
• InChIKey: CFCDBQRTZQVPMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-1-(furan-2-ylmethyl)-4,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-1-(furan-2-ylmethyl)-4,5-dimethylpyrrole-3-carboxylate
• Synonyms: ethyl 2-amino-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD06660776
• PubChem SID: 164301902
• PubChem CID: 4961893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0451539
• LogD (pH = 7.4): 3.0451584
• Log P: 3.0451584
• Molar Refractivity: 73.6355 cm^3
• Polarizability: 27.214783 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.753

Product Information

• Purity: 95%