ethyl 1-acetylpiperidine-3-carboxylate

• ChemBase ID: 57946
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N1(C(=O)C)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C10H17NO3/c1-3-14-10(13)9-5-4-6-11(7-9)8(2)12/h9H,3-7H2,1-2H3
• InChIKey: QPSYWOLGKVKKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-acetylpiperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-acetylpiperidine-3-carboxylate
• Synonyms: Ethyl 1-acetylpiperidine-3-carboxylate

Database IDs

• MDL Number: MFCD02862111
• PubChem SID: 162062709
• PubChem CID: 249785

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.14878324
• LogD (pH = 7.4): 0.1487839
• Log P: 0.14878392
• Molar Refractivity: 52.0049 cm^3
• Polarizability: 20.43282 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false