1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 254981
• Molecular Formular: C12H20N2O3
• Molecular Mass: 240.2988
• Monoisotopic Mass: 240.14739251
• SMILES: N1(C(=O)CC(C1)C(=O)O)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C12H20N2O3/c1-2-13-5-3-4-10(13)8-14-7-9(12(16)17)6-11(14)15/h9-10H,2-8H2,1H3,(H,16,17)
• InChIKey: VGGNKONIJOCGOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09728329
• PubChem SID: 164310891
• PubChem CID: 16781629

CALCULATED PROPERTIES

• Acid pKa: 4.235272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8821688
• LogD (pH = 7.4): -2.8725789
• Log P: -2.8673742
• Molar Refractivity: 63.2194 cm^3
• Polarizability: 24.665415 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): -0.97

Product Information

• Purity: 95%