Metabolite N-(2-carboxymethyl)-morpholine
- Name
- N-(2-carboxymethyl)-morpholine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 145.1564
Monoisotopic: 145.073893223 - Chemical Formula
- C6H11NO3
- InChI Key
- VIWZVFVJPXTXPA-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H11NO3/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9)
- IUPAC Name
- 2-(morpholin-4-yl)acetic acid
- SMILES
- OC(=O)CN1CCOCC1
- Reactions
- Mycophenolate mofetil N-(2-carboxymethyl)-morpholine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 129.170787 predictedDarkChem Lite v0.1.0 [M-H]- 129.144587 predictedDarkChem Lite v0.1.0 [M-H]- 128.378 predictedDeepCCS 1.0 (2019) [M+H]+ 129.995387 predictedDarkChem Lite v0.1.0 [M+H]+ 129.977187 predictedDarkChem Lite v0.1.0 [M+H]+ 131.59424 predictedDeepCCS 1.0 (2019) [M+Na]+ 129.358587 predictedDarkChem Lite v0.1.0 [M+Na]+ 129.396287 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.3442 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061156
- ChemSpider
- 388152
- ChEBI
- 173605
- ChEMBL
- CHEMBL4650660
- ZINC
- ZINC000001853454
- PDBe Ligand
- 00E
- Predicted Properties
Property Value Source Water Solubility 1040.0 mg/mL ALOGPS logP -1.8 ALOGPS logP -1.2 Chemaxon logS 0.85 ALOGPS pKa (Strongest Acidic) 2.81 Chemaxon pKa (Strongest Basic) 4.79 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.77 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 35.15 m3·mol-1 Chemaxon Polarizability 14.17 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon