2-(methoxymethyl)pyrrolidine

• ChemBase ID: 15419
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N1C(COC)CCC1
• Canonical SMILES: COCC1CCCN1
• InChI: InChI=1S/C6H13NO/c1-8-5-6-3-2-4-7-6/h6-7H,2-5H2,1H3
• InChIKey: CHPRFKYDQRKRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)pyrrolidine
• IUPAC Traditional name: 2-(methoxymethyl)pyrrolidine
• Synonyms: 2-(Methoxymethyl)pyrrolidine

Database IDs

• CAS Number: 76946-27-5
• MDL Number: MFCD01249587
• PubChem SID: 160978726
• PubChem CID: 143953

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0112984
• LogD (pH = 7.4): -2.732641
• Log P: 0.22571056
• Molar Refractivity: 32.9481 cm^3
• Polarizability: 13.269628 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false