methyl 2-propylpiperidine-2-carboxylate hydrochloride

• ChemBase ID: 55835
• Molecular Formular: C10H20ClNO2
• Molecular Mass: 221.7243
• Monoisotopic Mass: 221.11825657
• SMILES: C1CNC(CC1)(C(=O)OC)CCC.Cl
• Canonical SMILES: CCCC1(CCCCN1)C(=O)OC.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c1-3-6-10(9(12)13-2)7-4-5-8-11-10;/h11H,3-8H2,1-2H3;1H
• InChIKey: CPFSKLKHOQJUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-propylpiperidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 2-propylpiperidine-2-carboxylate hydrochloride
• Synonyms: Methyl 2-propylpiperidine-2-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD19103471
• PubChem SID: 162060598
• PubChem CID: 56773799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5622168
• LogD (pH = 7.4): 1.7927498
• Log P: 1.8931782
• Molar Refractivity: 51.2727 cm^3
• Polarizability: 20.710838 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false