pyrrolidin-3-yl 2-methoxyacetate hydrochloride

• ChemBase ID: 45642
• Molecular Formular: C7H14ClNO3
• Molecular Mass: 195.64396
• Monoisotopic Mass: 195.06622099
• SMILES: C(=O)(OC1CCNC1)COC.Cl
• Canonical SMILES: COCC(=O)OC1CNCC1.Cl
• InChI: InChI=1S/C7H13NO3.ClH/c1-10-5-7(9)11-6-2-3-8-4-6;/h6,8H,2-5H2,1H3;1H
• InChIKey: JEZVWKCIEDIWDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-yl 2-methoxyacetate hydrochloride
• IUPAC Traditional name: pyrrolidin-3-yl 2-methoxyacetate hydrochloride
• Synonyms: 3-Pyrrolidinyl 2-methoxyacetate hydrochloride

Database IDs

• MDL Number: MFCD13559689
• PubChem SID: 162050405
• PubChem CID: 53409816

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.891193
• LogD (pH = 7.4): -3.259522
• Log P: -0.66777474
• Molar Refractivity: 39.1572 cm^3
• Polarizability: 15.927211 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