methyl 2-[(3,4-dihydro-2H-pyrrol-5-yl)amino]acetate

• ChemBase ID: 120812
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: N1=C(NCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CNC1=NCCC1
• InChI: InChI=1S/C7H12N2O2/c1-11-7(10)5-9-6-3-2-4-8-6/h2-5H2,1H3,(H,8,9)
• InChIKey: BGKOSDWTOGHJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3,4-dihydro-2H-pyrrol-5-yl)amino]acetate
• IUPAC Traditional name: methyl 2-(4,5-dihydro-3H-pyrrol-2-ylamino)acetate
• Synonyms: methyl 2-((3,4-dihydro-2H-pyrrol-5-yl)amino)acetate

Database IDs

• PubChem SID: 162215165
• PubChem CID: 2512885

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0116165
• LogD (pH = 7.4): -2.5142834
• Log P: -0.60829437
• Molar Refractivity: 40.0654 cm^3
• Polarizability: 15.569463 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true