2-(piperidin-3-yl)ethyl cyclobutanecarboxylate hydrochloride

• ChemBase ID: 45839
• Molecular Formular: C12H22ClNO2
• Molecular Mass: 247.76158
• Monoisotopic Mass: 247.13390663
• SMILES: C(=O)(C1CCC1)OCCC1CNCCC1.Cl
• Canonical SMILES: O=C(C1CCC1)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C12H21NO2.ClH/c14-12(11-4-1-5-11)15-8-6-10-3-2-7-13-9-10;/h10-11,13H,1-9H2;1H
• InChIKey: TWCCDQUIYSTXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)ethyl cyclobutanecarboxylate hydrochloride
• IUPAC Traditional name: 2-(piperidin-3-yl)ethyl cyclobutanecarboxylate hydrochloride
• Synonyms: 2-(3-Piperidinyl)ethyl cyclobutanecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13559821
• PubChem SID: 162050602
• PubChem CID: 56829568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5384814
• LogD (pH = 7.4): -1.1624309
• Log P: 1.6958408
• Molar Refractivity: 58.9884 cm^3
• Polarizability: 23.664925 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