pyrrolidin-3-ylmethyl oxane-4-carboxylate hydrochloride

• ChemBase ID: 45722
• Molecular Formular: C11H20ClNO3
• Molecular Mass: 249.7344
• Monoisotopic Mass: 249.11317119
• SMILES: C(=O)(OCC1CNCC1)C1CCOCC1.Cl
• Canonical SMILES: O=C(C1CCOCC1)OCC1CNCC1.Cl
• InChI: InChI=1S/C11H19NO3.ClH/c13-11(10-2-5-14-6-3-10)15-8-9-1-4-12-7-9;/h9-10,12H,1-8H2;1H
• InChIKey: VZQWIDOLYLZEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-ylmethyl oxane-4-carboxylate hydrochloride
• IUPAC Traditional name: pyrrolidin-3-ylmethyl oxane-4-carboxylate hydrochloride
• Synonyms: 3-Pyrrolidinylmethyl tetrahydro-2H-pyran-4-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD13559749
• PubChem SID: 162050485
• PubChem CID: 53409851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1955736
• LogD (pH = 7.4): -3.0887735
• Log P: 0.044901136
• Molar Refractivity: 56.4381 cm^3
• Polarizability: 22.53687 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false