methyl 4-ethylpiperidine-4-carboxylate hydrochloride

• ChemBase ID: 55832
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C1CNCCC1(CC)C(=O)OC.Cl
• Canonical SMILES: CCC1(CCNCC1)C(=O)OC.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-3-9(8(11)12-2)4-6-10-7-5-9;/h10H,3-7H2,1-2H3;1H
• InChIKey: MVPPUJFJCDITEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-ethylpiperidine-4-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-ethylpiperidine-4-carboxylate hydrochloride
• Synonyms: Methyl 4-ethylpiperidine-4-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD12408565
• PubChem SID: 162060595
• PubChem CID: 56773797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.162906
• LogD (pH = 7.4): -1.1688522
• Log P: 1.0267092
• Molar Refractivity: 46.9464 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false