ethyl N-(piperidin-3-yl)carbamate

• ChemBase ID: 258786
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: C(=O)(NC1CNCCC1)OCC
• Canonical SMILES: CCOC(=O)NC1CCCNC1
• InChI: InChI=1S/C8H16N2O2/c1-2-12-8(11)10-7-4-3-5-9-6-7/h7,9H,2-6H2,1H3,(H,10,11)
• InChIKey: NBLUTJMVAOOOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(piperidin-3-yl)carbamate
• IUPAC Traditional name: ethyl N-(piperidin-3-yl)carbamate
• Synonyms: ethyl N-(piperidin-3-yl)carbamate

Database IDs

• MDL Number: MFCD09809465
• PubChem SID: 164314696
• PubChem CID: 20118994

CALCULATED PROPERTIES

• Acid pKa: 14.890389
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9045928
• LogD (pH = 7.4): -1.8219856
• Log P: 0.27064794
• Molar Refractivity: 45.6704 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.802

Product Information

• Purity: 95%