3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide

• ChemBase ID: 5946
• Molecular Formular: C16H28N2O3
• Molecular Mass: 296.40512
• Monoisotopic Mass: 296.20999277
• SMILES: CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O
• Canonical SMILES: CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O
• InChI: InChI=1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1
• InChIKey: VEYZCVBECUYIJZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide
• IUPAC Traditional name: 3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide
• Synonyms: 3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE

Database IDs

• PubChem SID: 99444794; 160969371
• PubChem CID: 16122585

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.627233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.222866
• LogD (pH = 7.4): 2.2228637
• Log P: 2.222866
• Molar Refractivity: 81.5369 cm^3
• Polarizability: 31.975117 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.48
• LOG S: -3.68
• Solubility (Water): 6.21e-02 g/l

DETAILS

DrugBank - DB08323

Drug information: experimental