Metabolite N-Methylpyrrolidine
- Name
- N-Methylpyrrolidine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 06509TZU6C
- CAS number
- 120-94-5
- Weight
- Average: 85.15
Monoisotopic: 85.089149358 - Chemical Formula
- C5H11N
- InChI Key
- AVFZOVWCLRSYKC-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3
- IUPAC Name
- 1-methylpyrrolidine
- SMILES
- CN1CCCC1
- Reactions
- Cefepime N-Methylpyrrolidine
- N-Methylpyrrolidine N-methylpyrrolidine N-oxide
- Cefepime N-Methylpyrrolidine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 107.8405535 predictedDarkChem Lite v0.1.0 [M-H]- 107.8450535 predictedDarkChem Lite v0.1.0 [M-H]- 107.7627535 predictedDarkChem Lite v0.1.0 [M-H]- 120.688416 predictedDeepCCS 1.0 (2019) [M+H]+ 109.1171535 predictedDarkChem Lite v0.1.0 [M+H]+ 109.1288535 predictedDarkChem Lite v0.1.0 [M+H]+ 109.1135535 predictedDarkChem Lite v0.1.0 [M+H]+ 122.70639 predictedDeepCCS 1.0 (2019) [M+Na]+ 108.2574535 predictedDarkChem Lite v0.1.0 [M+Na]+ 108.2790535 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.57605 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0243946
- ChemSpider
- 8143
- ChEMBL
- CHEMBL665
- ZINC
- ZINC000001692466
- Predicted Properties
Property Value Source logP 0.6 Chemaxon pKa (Strongest Basic) 10.08 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 3.24 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 27.53 m3·mol-1 Chemaxon Polarizability 10.55 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon