2-benzyl 5-methyl 5-amino-1H,2H,3H,4H,5H,6H-cyclopenta[c]pyrrole-2,5-dicarboxylate hydrochloride

• ChemBase ID: 280889
• Molecular Formular: C17H21ClN2O4
• Molecular Mass: 352.81264
• Monoisotopic Mass: 352.11898484
• SMILES: N1(C(=O)OCc2ccccc2)CC2=C(C1)CC(C(=O)OC)(C2)N.Cl
• Canonical SMILES: COC(=O)C1(N)CC2=C(C1)CN(C2)C(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C17H20N2O4.ClH/c1-22-15(20)17(18)7-13-9-19(10-14(13)8-17)16(21)23-11-12-5-3-2-4-6-12;/h2-6H,7-11,18H2,1H3;1H
• InChIKey: ADRNOKPBQAVIIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl 5-methyl 5-amino-1H,2H,3H,4H,5H,6H-cyclopenta[c]pyrrole-2,5-dicarboxylate hydrochloride
• IUPAC Traditional name: 2-benzyl 5-methyl 5-amino-1H,3H,4H,6H-cyclopenta[c]pyrrole-2,5-dicarboxylate hydrochloride
• Synonyms: 2-benzyl 5-methyl 5-amino-3,4,5,6-tetrahydrocyclopenta[c]pyrrole-2,5(1H)-dicarboxylate hydrochloride

Database IDs

• MDL Number: MFCD09971748
• PubChem SID: 180666420
• PubChem CID: 43810897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.83994174
• LogD (pH = 7.4): 0.6887848
• Log P: 0.9425083
• Molar Refractivity: 84.4284 cm^3
• Polarizability: 33.092678 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.908

Product Information

• Purity: 95%