ethyl 4-(1-ethoxy-1-oxopropan-2-yl)piperazine-1-carboxylate

• ChemBase ID: 58688
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: C1CN(CCN1C(=O)OCC)C(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(C(=O)OCC)C
• InChI: InChI=1S/C12H22N2O4/c1-4-17-11(15)10(3)13-6-8-14(9-7-13)12(16)18-5-2/h10H,4-9H2,1-3H3
• InChIKey: WRKCAHQLVBKFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(1-ethoxy-1-oxopropan-2-yl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(1-ethoxy-1-oxopropan-2-yl)piperazine-1-carboxylate
• Synonyms: Ethyl 4-(2-ethoxy-1-methyl-2-oxoethyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD16618431
• PubChem SID: 162063451
• PubChem CID: 51342084

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.68819785
• LogD (pH = 7.4): 0.78829426
• Log P: 0.78973204
• Molar Refractivity: 66.7778 cm^3
• Polarizability: 26.354218 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false