piperidin-3-ylmethyl cyclobutanecarboxylate hydrochloride

• ChemBase ID: 45836
• Molecular Formular: C11H20ClNO2
• Molecular Mass: 233.735
• Monoisotopic Mass: 233.11825657
• SMILES: C(=O)(OCC1CNCCC1)C1CCC1.Cl
• Canonical SMILES: O=C(C1CCC1)OCC1CCCNC1.Cl
• InChI: InChI=1S/C11H19NO2.ClH/c13-11(10-4-1-5-10)14-8-9-3-2-6-12-7-9;/h9-10,12H,1-8H2;1H
• InChIKey: RZCYIJSTUAGNLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559818
• PubChem SID: 162050599
• PubChem CID: 56829562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9363781
• LogD (pH = 7.4): -1.4208549
• Log P: 1.2928289
• Molar Refractivity: 54.2886 cm^3
• Polarizability: 21.825024 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