1-hexyl-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 37637
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCCCCC
• Canonical SMILES: CCCCCCN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C11H19NO3/c1-2-3-4-5-6-12-8-9(11(14)15)7-10(12)13/h9H,2-8H2,1H3,(H,14,15)
• InChIKey: VHKDTUOUWLJSJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexyl-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-hexyl-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-Hexyl-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD01688138
• PubChem SID: 161000944
• PubChem CID: 3031549

CALCULATED PROPERTIES

• Acid pKa: 4.3917747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.096576236
• LogD (pH = 7.4): -1.6585755
• Log P: 1.2357551
• Molar Refractivity: 56.3161 cm^3
• Polarizability: 22.019754 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false