4-Methyleneproline
PubChem CID: 558375
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| Compound Synonyms | 4-Methyleneproline, 4-methylidenepyrrolidine-2-carboxylic acid, 2370-38-9, 4-Methylene-2-pyrrolidinecarboxylic acid, 4-Methylen-D,L-prolin, SCHEMBL2011682, CHEBI:178117, PEYQZZMUNYLHII-UHFFFAOYSA-N, AKOS006355138, (+/-)-4-Methylene-2-pyrrolidinecarboxylic acid, InChI=1/C6H9NO2/c1-4-2-5(6(8)9)7-3-4/h5,7H,1-3H2,(H,8,9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | OC=O)CCC=C)CN5 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | (±)-4-methylene-2-pyrrolidinecarboxylic acid, also known as 4-methylene-L-proline or 4-methyleneproline, (dl)-isomer, belongs to proline and derivatives class of compounds. Those are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom (±)-4-methylene-2-pyrrolidinecarboxylic acid is soluble (in water) and a moderately acidic compound (based on its pKa). (±)-4-methylene-2-pyrrolidinecarboxylic acid can be found in fruits, which makes (±)-4-methylene-2-pyrrolidinecarboxylic acid a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | CC1CCNC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylidenepyrrolidine-2-carboxylic acid |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -2.6 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H9NO2 |
| Scaffold Graph Node Bond Level | C=C1CCNC1 |
| Inchi Key | PEYQZZMUNYLHII-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 4-Methylene proline, 4-Methylene-2-pyrrolidinecarboxylic acid, L-form, 4-Methylene-L-proline, (±)-4-methylene-2-pyrrolidinecarboxylate, 4-Methyleneproline, (DL)-isomer, 4-Methylidenepyrrolidine-2-carboxylate, 4-Methyleneproline, 4-methyleneproline |
| Substituent Name | Alpha-amino acid, Pyrrolidine carboxylic acid or derivatives, Pyrrolidine carboxylic acid, Pyrrolidine, Azacycle, Organoheterocyclic compound, Secondary amine, Monocarboxylic acid or derivatives, Secondary aliphatic amine, Carboxylic acid, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Aliphatic heteromonocyclic compound |
| Esol Class | Highly soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CNC |
| Compound Name | 4-Methyleneproline |
| Kingdom | Organic compounds |
| Exact Mass | 127.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 127.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 127.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H9NO2/c1-4-2-5(6(8)9)7-3-4/h5,7H,1-3H2,(H,8,9) |
| Smiles | C=C1CC(NC1)C(=O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Proline and derivatives |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Source_db:npass_chem_all