ethyl 4-carbamoylpiperidine-1-carboxylate

• ChemBase ID: 168383
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C1(CCN(CC1)C(=O)OCC)C(=O)N
• Canonical SMILES: CCOC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C9H16N2O3/c1-2-14-9(13)11-5-3-7(4-6-11)8(10)12/h7H,2-6H2,1H3,(H2,10,12)
• InChIKey: ZPMNZQJZXQUPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-carbamoylpiperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-carbamoylpiperidine-1-carboxylate
• Synonyms: Ethyl 4-Aminocarbonylpiperidine-1-carboxylate; N-Ethoxycarbonylpiperidine-4-carboxamide; Ethyl 4-Acetamidopiperidine-1-carboxylate

Database IDs

• CAS Number: 208179-77-5
• PubChem SID: 162262515
• PubChem CID: 3242068

CALCULATED PROPERTIES

• Acid pKa: 16.232399
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.34066942
• LogD (pH = 7.4): -0.34066907
• Log P: -0.34066907
• Molar Refractivity: 50.8356 cm^3
• Polarizability: 19.763334 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Powder