ethyl 1-methylpyrrolidine-3-carboxylate

• ChemBase ID: 814486
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(CC(CC1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C1CCN(C1)C
• InChI: InChI=1S/C8H15NO2/c1-3-11-8(10)7-4-5-9(2)6-7/h7H,3-6H2,1-2H3
• InChIKey: DHWKOWPDAGMVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methylpyrrolidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-methylpyrrolidine-3-carboxylate
• Synonyms: ethyl 1-methylpyrrolidine-3-carboxylate

Database IDs

• CAS Number: 14398-95-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5886638
• LogD (pH = 7.4): -0.90207106
• Log P: 0.4773209
• Molar Refractivity: 43.1327 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%