(2S)-1,1-Dimethyl-2,3,4,5-tetrahydropyrrole-2-carboxylate
PubChem CID: 4479243
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| Compound Synonyms | 1195-94-4, 1,1-dimethylpiperidin-1-ium-2-carboxylate, Pipecolic acid betaine, (2S)-1,1-DIMETHYL-2,3,4,5-TETRAHYDROPYRROLE-2-CARBOXYLATE, CHEBI:5757, HBOA trihexose, 1,1-dimethylpiperidinium-2-carboxylate, C08283, DTXSID701235328, N,N-dimethyl-piperidinium-2-carboxylate, Piperidinium, 2-carboxy-1,1-dimethyl-, inner salt, Q3882313 |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 160.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1-dimethylpiperidin-1-ium-2-carboxylate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | 1.4 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C8H15NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XULZWQRXYTVUTE-UHFFFAOYSA-N |
| Fcsp3 | 0.875 |
| Rotatable Bond Count | 0.0 |
| Synonyms | Pipecolic acid betaine, Pipecolate betaine |
| Compound Name | (2S)-1,1-Dimethyl-2,3,4,5-tetrahydropyrrole-2-carboxylate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 157.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 157.11 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 157.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | -1.7819205999999996 |
| Inchi | InChI=1S/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3 |
| Smiles | C[N+]1(CCCCC1C(=O)[O-])C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Alpha amino acids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Bergamia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all