1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 30266
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCCN(C)C
• Canonical SMILES: CN(CCCN1CC(CC1=O)C(=O)O)C
• InChI: InChI=1S/C10H18N2O3/c1-11(2)4-3-5-12-7-8(10(14)15)6-9(12)13/h8H,3-7H2,1-2H3,(H,14,15)
• InChIKey: MUPFIGLSLOVQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3-Dimethylamino-propyl)-5-oxo-pyrrolidine-3-carboxylic acid; 1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylic acid; 1-(3-(dimethylamino)propyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD04989727
• PubChem SID: 160993573
• PubChem CID: 3023569

CALCULATED PROPERTIES

• Acid pKa: 4.261241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6476085
• LogD (pH = 7.4): -3.632251
• Log P: -3.6298892
• Molar Refractivity: 56.125 cm^3
• Polarizability: 21.71929 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.739

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%