ethyl 1-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate

• ChemBase ID: 54130
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C1N(CCC(C1)C(=O)OCC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1CCC(CC1)C(=O)OCC
• InChI: InChI=1S/C12H21NO4/c1-3-16-11(14)9-13-7-5-10(6-8-13)12(15)17-4-2/h10H,3-9H2,1-2H3
• InChIKey: OBXXSRPAQLOXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-ethoxycarbonylmethyl-iso-nipecotate; ethyl 1-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate

Database IDs

• CAS Number: 1838-39-7
• MDL Number: MFCD00101929
• PubChem SID: 162058893
• PubChem CID: 74605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.10487918
• LogD (pH = 7.4): 0.7285345
• Log P: 0.74666744
• Molar Refractivity: 63.49 cm^3
• Polarizability: 25.19917 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%