ethyl 1-(carbamoylmethyl)piperidine-4-carboxylate

• ChemBase ID: 53921
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C1N(CCC(C1)C(=O)OCC)CC(=O)N
• Canonical SMILES: CCOC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C10H18N2O3/c1-2-15-10(14)8-3-5-12(6-4-8)7-9(11)13/h8H,2-7H2,1H3,(H2,11,13)
• InChIKey: VCEAWSKFWLLLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(carbamoylmethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(carbamoylmethyl)piperidine-4-carboxylate
• Synonyms: 1-Carbamoylmethyl-piperidine-4-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD09837321
• PubChem SID: 162058684
• PubChem CID: 26629348

CALCULATED PROPERTIES

• Acid pKa: 15.876276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7961413
• LogD (pH = 7.4): -0.6435287
• Log P: -0.5629772
• Molar Refractivity: 55.7945 cm^3
• Polarizability: 21.962282 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%