pyrrolidin-3-ylmethyl 2-methoxyacetate hydrochloride

• ChemBase ID: 45641
• Molecular Formular: C8H16ClNO3
• Molecular Mass: 209.67054
• Monoisotopic Mass: 209.08187106
• SMILES: C(=O)(OCC1CNCC1)COC.Cl
• Canonical SMILES: COCC(=O)OCC1CNCC1.Cl
• InChI: InChI=1S/C8H15NO3.ClH/c1-11-6-8(10)12-5-7-2-3-9-4-7;/h7,9H,2-6H2,1H3;1H
• InChIKey: VYIBJLDJDNWODQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-ylmethyl 2-methoxyacetate hydrochloride
• IUPAC Traditional name: pyrrolidin-3-ylmethyl 2-methoxyacetate hydrochloride
• Synonyms: 3-Pyrrolidinylmethyl 2-methoxyacetate hydrochloride

Database IDs

• MDL Number: MFCD13559688
• PubChem SID: 162050404
• PubChem CID: 56829454

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.790701
• LogD (pH = 7.4): -3.6839006
• Log P: -0.5502262
• Molar Refractivity: 44.1408 cm^3
• Polarizability: 17.755844 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false