piperidin-3-ylmethyl 3-methylbutanoate hydrochloride

• ChemBase ID: 45796
• Molecular Formular: C11H22ClNO2
• Molecular Mass: 235.75088
• Monoisotopic Mass: 235.13390663
• SMILES: C(=O)(OCC1CNCCC1)CC(C)C.Cl
• Canonical SMILES: CC(CC(=O)OCC1CCCNC1)C.Cl
• InChI: InChI=1S/C11H21NO2.ClH/c1-9(2)6-11(13)14-8-10-4-3-5-12-7-10;/h9-10,12H,3-8H2,1-2H3;1H
• InChIKey: UHTTUZHLRNPYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-3-ylmethyl 3-methylbutanoate hydrochloride
• IUPAC Traditional name: piperidin-3-ylmethyl 3-methylbutanoate hydrochloride
• Synonyms: 3-Piperidinylmethyl 3-methylbutanoate hydrochloride

Database IDs

• MDL Number: MFCD13559792
• PubChem SID: 162050559
• PubChem CID: 56829530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7286195
• LogD (pH = 7.4): -1.2130963
• Log P: 1.5005876
• Molar Refractivity: 56.0649 cm^3
• Polarizability: 22.55125 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false