5-Oxo-2-pyrrolidinecarbothioic Acid Ethyl Ester - CAS 1822624-42-9
Catalog: |
BB056722 |
Product Name: |
5-Oxo-2-pyrrolidinecarbothioic Acid Ethyl Ester |
CAS: |
1822624-42-9 |
Synonyms: |
O-Ethyl 5-oxopyrrolidine-2-carbothioate |
IUPAC Name: | O-ethyl 5-oxopyrrolidine-2-carbothioate |
Description: | (2S)-2-[(Ethylthio)carbonyl]-5-oxo-1-pyrrolidinecarboxylic Acid tert-Butyl Ester is an intermediate in the preparation of rac-Vigabatrin Hydrochloride (V253010), (-)-Sessilifoliamide C and (-)-8-Epi-stemoamide. |
Molecular Weight: | 173.23 |
Molecular Formula: | C7H11NO2S |
Canonical SMILES: | CCOC(=S)C1CCC(=O)N1 |
InChI: | InChI=1S/C7H11NO2S/c1-2-10-7(11)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9) |
InChI Key: | KKOKQQGJJGYZMD-UHFFFAOYSA-N |
Solubility: | Dichloromethane, Ethyl Acetate |
Appearance: | Yellow Oil |
References: | Hoye, A. & Wipf, P. Org. Lett., 13, 2634 (2011). |
Complexity: | 181 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 173.05104977 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 173.05104977 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 70.4Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.5 |
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