ethyl 3-methylpyrrolidine-3-carboxylate

• ChemBase ID: 284624
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1(C(=O)OCC)(CNCC1)C
• Canonical SMILES: CCOC(=O)C1(C)CNCC1
• InChI: InChI=1S/C8H15NO2/c1-3-11-7(10)8(2)4-5-9-6-8/h9H,3-6H2,1-2H3
• InChIKey: QHUUMIBNWDSADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14706555
• PubChem SID: 180670155
• PubChem CID: 54596083

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5796323
• LogD (pH = 7.4): -2.0809593
• Log P: 0.6502873
• Molar Refractivity: 42.339 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.024

Product Information

• Purity: 95%