Metabolite 1-pyrroline-5-carboxylic acid
- Name
- 1-pyrroline-5-carboxylic acid
- Description
- Not Available
- Structure
Structure for 1-pyrroline-5-carboxylic acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 112.109
Monoisotopic: 112.040402017 - Chemical Formula
- C5H6NO2
- InChI Key
- DWAKNKKXGALPNW-BYPYZUCNSA-M
- InChI
- InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m0/s1
- IUPAC Name
- (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate
- SMILES
- [O-]C(=O)[C@@H]1CCC=N1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 114.93927 predictedDeepCCS 1.0 (2019) [M+H]+ 117.714096 predictedDeepCCS 1.0 (2019) [M+Na]+ 126.67158 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 10140174
- ChEBI
- 17388
- Wikipedia
- 1-Pyrroline-5-carboxylic_acid
- Predicted Properties
Property Value Source Water Solubility 13.5 mg/mL ALOGPS logP 0.1 ALOGPS logP -2.3 Chemaxon logS -0.98 ALOGPS pKa (Strongest Acidic) 1.82 Chemaxon pKa (Strongest Basic) 6.07 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 52.49 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 38.23 m3·mol-1 Chemaxon Polarizability 10.29 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