ethyl 3-methylpyrrolidine-3-carboxylate hydrochloride

• ChemBase ID: 240893
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C1(C(=O)OCC)(CNCC1)C.Cl
• Canonical SMILES: CCOC(=O)C1(C)CNCC1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-3-11-7(10)8(2)4-5-9-6-8;/h9H,3-6H2,1-2H3;1H
• InChIKey: OLLQWQDJUOALNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392230
• PubChem SID: 164296803
• PubChem CID: 71756654

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

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.024

Product Information

• Purity: 95%