3-(methoxymethyl)pyrrolidine

• ChemBase ID: 277967
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N1CC(COC)CC1
• Canonical SMILES: COCC1CNCC1
• InChI: InChI=1S/C6H13NO/c1-8-5-6-2-3-7-4-6/h6-7H,2-5H2,1H3
• InChIKey: GTINRJGGSAKCEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)pyrrolidine
• IUPAC Traditional name: 3-(methoxymethyl)pyrrolidine
• Synonyms: 3-(methoxymethyl)pyrrolidine

Database IDs

• CAS Number: 936940-38-4
• MDL Number: MFCD08688059
• PubChem SID: 164333877
• PubChem CID: 22993433

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4145815
• LogD (pH = 7.4): -3.3079743
• Log P: -0.17410356
• Molar Refractivity: 33.2871 cm^3
• Polarizability: 13.269628 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.376

Product Information

• Purity: 95%