ethyl 4-(aminomethyl)-1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylate hydrochloride

• ChemBase ID: 83184
• Molecular Formular: C13H21ClN2O2
• Molecular Mass: 272.77104
• Monoisotopic Mass: 272.1291556
• SMILES: n1(C2CC2)c(c(c(c1C)CN)C(=O)OCC)C.Cl
• Canonical SMILES: CCOC(=O)c1c(C)n(c(c1CN)C)C1CC1.Cl
• InChI: InChI=1S/C13H20N2O2.ClH/c1-4-17-13(16)12-9(3)15(10-5-6-10)8(2)11(12)7-14;/h10H,4-7,14H2,1-3H3;1H
• InChIKey: SYZKPCIJWXRHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(aminomethyl)-1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 4-(aminomethyl)-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate hydrochloride
• Synonyms: ethyl 4-(aminomethyl)-1-cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD03659716
• PubChem SID: 162070303
• PubChem CID: 2779824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3356677
• LogD (pH = 7.4): -0.23832035
• Log P: 1.6275465
• Molar Refractivity: 68.4714 cm^3
• Polarizability: 25.910748 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true