6,7-dimethyl 5-(3-aminophenyl)-2,3-dihydro-1H-pyrrolizine-6,7-dicarboxylate

• ChemBase ID: 257992
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: c1(c(c2n(c1c1cc(N)ccc1)CCC2)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(c2cccc(c2)N)n2c(c1C(=O)OC)CCC2
• InChI: InChI=1S/C17H18N2O4/c1-22-16(20)13-12-7-4-8-19(12)15(14(13)17(21)23-2)10-5-3-6-11(18)9-10/h3,5-6,9H,4,7-8,18H2,1-2H3
• InChIKey: FAEFSKPDXVESIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl 5-(3-aminophenyl)-2,3-dihydro-1H-pyrrolizine-6,7-dicarboxylate
• IUPAC Traditional name: 1,2-dimethyl 3-(3-aminophenyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
• Synonyms: dimethyl 5-(3-aminophenyl)-2,3-dihydro-1H-pyrrolizine-6,7-dicarboxylate

Database IDs

• MDL Number: MFCD11505588
• PubChem SID: 164313902
• PubChem CID: 39870330

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2624733
• LogD (pH = 7.4): 2.2705078
• Log P: 2.2706113
• Molar Refractivity: 87.4203 cm^3
• Polarizability: 33.609962 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.203

Product Information

• Purity: 95%