pyrrolidin-3-ylmethyl cyclobutanecarboxylate hydrochloride

• ChemBase ID: 45841
• Molecular Formular: C10H18ClNO2
• Molecular Mass: 219.70842
• Monoisotopic Mass: 219.1026065
• SMILES: C(=O)(OCC1CNCC1)C1CCC1.Cl
• Canonical SMILES: O=C(C1CCC1)OCC1CCNC1.Cl
• InChI: InChI=1S/C10H17NO2.ClH/c12-10(9-2-1-3-9)13-7-8-4-5-11-6-8;/h8-9,11H,1-7H2;1H
• InChIKey: YMEUJWIVTBMPMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-ylmethyl cyclobutanecarboxylate hydrochloride
• IUPAC Traditional name: pyrrolidin-3-ylmethyl cyclobutanecarboxylate hydrochloride
• Synonyms: 3-Pyrrolidinylmethyl cyclobutanecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13559823
• PubChem SID: 162050604
• PubChem CID: 56829572

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3922145
• LogD (pH = 7.4): -2.2854142
• Log P: 0.8482602
• Molar Refractivity: 49.6876 cm^3
• Polarizability: 19.986265 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