Butyl 5-oxo-L-prolinate
PubChem CID: 107609
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| Compound Synonyms | 4931-68-4, Butyl 5-oxo-L-prolinate, Butyl (S)-(-)-2-pyrrolidone-5-carboxylate, butyl (2S)-5-oxopyrrolidine-2-carboxylate, EINECS 225-568-9, Butyl (S)-()-2-pyrrolidone-5-carboxylate, DTXSID60197768, n-butyl pyroglutamate, SCHEMBL6205684, CHEMBL2270704, DTXCID20120259, QBBAJUQOYIURHA-ZETCQYMHSA-N, MFCD06858408, (S)-Butyl 5-oxopyrrolidine-2-carboxylate, NS00031892, Butyl (S)-(-)-2-pyrrolidone-5-carboxylate, 98%, 225-568-9 |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 203.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | butyl (2S)-5-oxopyrrolidine-2-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Is Pains | False |
| Molecular Formula | C9H15NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QBBAJUQOYIURHA-ZETCQYMHSA-N |
| Fcsp3 | 0.7777777777777778 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Butyl 5-oxo-L-prolinate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 185.105 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 185.105 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 185.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3765825999999994 |
| Inchi | InChI=1S/C9H15NO3/c1-2-3-6-13-9(12)7-4-5-8(11)10-7/h7H,2-6H2,1H3,(H,10,11)/t7-/m0/s1 |
| Smiles | CCCCOC(=O)[C@@H]1CCC(=O)N1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients