1-(3-aminopropyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 246302
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCCN
• Canonical SMILES: NCCCN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C8H14N2O3/c9-2-1-3-10-5-6(8(12)13)4-7(10)11/h6H,1-5,9H2,(H,12,13)
• InChIKey: PGMWCYUUUCQPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-aminopropyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3-aminopropyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD06804431
• PubChem SID: 164302212
• PubChem CID: 55252850

CALCULATED PROPERTIES

• Acid pKa: 4.1121564
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9911582
• LogD (pH = 7.4): -3.9786599
• Log P: -3.9778824
• Molar Refractivity: 46.0557 cm^3
• Polarizability: 18.0676 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.545

Product Information

• Purity: 95%