ethyl (3S)-piperidine-3-carboxylate hydrochloride

• ChemBase ID: 294721
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: O=C([C@@H]1CNCCC1)OCC.Cl
• Canonical SMILES: CCOC(=O)[C@H]1CCCNC1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-2-11-8(10)7-4-3-5-9-6-7;/h7,9H,2-6H2,1H3;1H/t7-;/m0./s1
• InChIKey: ZCEGLOKZSLNARG-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3S)-piperidine-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl (3S)-piperidine-3-carboxylate hydrochloride
• Synonyms: (S)-Ethyl piperidine-3-carboxylate hydrochloride

Database IDs

• CAS Number: 115655-08-8
• MDL Number: MFCD08461264
• PubChem SID: 180680252
• PubChem CID: 45074034

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.586615
• LogD (pH = 7.4): -1.3031387
• Log P: 0.53884166
• Molar Refractivity: 42.439 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%