ethyl 2-(2-ethyl-5-oxo-1,4-diazepan-1-yl)acetate

• ChemBase ID: 38179
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: C1NC(=O)CCN(C1CC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1CCC(=O)NCC1CC
• InChI: InChI=1S/C11H20N2O3/c1-3-9-7-12-10(14)5-6-13(9)8-11(15)16-4-2/h9H,3-8H2,1-2H3,(H,12,14)
• InChIKey: ONMOSBPWAITMGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-ethyl-5-oxo-1,4-diazepan-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(2-ethyl-5-oxo-1,4-diazepan-1-yl)acetate
• Synonyms: Ethyl (2-ethyl-5-oxo-1,4-diazepan-1-yl)acetate

Database IDs

• MDL Number: MFCD12028474
• PubChem SID: 161001486
• PubChem CID: 25220865

CALCULATED PROPERTIES

• Acid pKa: 14.581888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6238691
• LogD (pH = 7.4): 0.04908904
• Log P: 0.07015676
• Molar Refractivity: 60.0671 cm^3
• Polarizability: 23.793913 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false