1-[(diethylcarbamoyl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 279868
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: N1(CC(=O)N(CC)CC)C(C(=O)O)CCC1
• Canonical SMILES: CCN(C(=O)CN1CCCC1C(=O)O)CC
• InChI: InChI=1S/C11H20N2O3/c1-3-12(4-2)10(14)8-13-7-5-6-9(13)11(15)16/h9H,3-8H2,1-2H3,(H,15,16)
• InChIKey: GPDMWMMPIMLFHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diethylcarbamoyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(diethylcarbamoyl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-[2-(diethylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08445002
• PubChem SID: 164335778
• PubChem CID: 16228426

CALCULATED PROPERTIES

• Acid pKa: 3.36158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3407943
• LogD (pH = 7.4): -2.6942403
• Log P: -2.3414254
• Molar Refractivity: 60.5564 cm^3
• Polarizability: 23.549238 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.204

Product Information

• Purity: 95%