3-Thiocarbamoyl-pyrrolidine-1-carboxylic acid tert-butyl ester - CAS 122684-35-9
Catalog: |
BB005459 |
Product Name: |
3-Thiocarbamoyl-pyrrolidine-1-carboxylic acid tert-butyl ester |
CAS: |
122684-35-9 |
Synonyms: |
tert-butyl 3-carbamothioylpyrrolidine-1-carboxylate |
IUPAC Name: | tert-butyl 3-carbamothioylpyrrolidine-1-carboxylate |
Description: | 3-Thiocarbamoyl-pyrrolidine-1-carboxylic acid tert-butyl ester (CAS# 122684-35-9) is a useful research chemical. |
Molecular Weight: | 230.33 |
Molecular Formula: | C10H18N2O2S |
Canonical SMILES: | CC(C)(C)OC(=O)N1CCC(C1)C(=S)N |
InChI: | InChI=1S/C10H18N2O2S/c1-10(2,3)14-9(13)12-5-4-7(6-12)8(11)15/h7H,4-6H2,1-3H3,(H2,11,15) |
InChI Key: | FKLPAGOTHFVRLL-UHFFFAOYSA-N |
Boiling Point: | 339.5 °C at 760 mmHg |
Melting Point: | 139-141 °C |
Purity: | 95 % |
Density: | 1.191 g/cm3 |
MDL: | MFCD03791259 |
LogP: | 2.16770 |
Publication Number | Title | Priority Date |
WO-2021115444-A1 | MONOCYCLIC β-LACTAM COMPOUND AND USE THEREOF | 20191213 |
AU-2017305392-A1 | Oxymethylene aryl compounds for treating inflammatory gastrointestinal diseases or gastrointestinal conditions | 20160803 |
CA-3032432-A1 | Oxymethylene aryl compounds for treating inflammatory gastrointestinal diseases or gastrointestinal conditions | 20160803 |
EP-3493807-A1 | Oxymethylene aryl compounds for treating inflammatory gastrointestinal diseases or gastrointestinal conditions | 20160803 |
JP-2019527693-A | Oxymethylene aryl compounds for treating inflammatory gastrointestinal diseases or gastrointestinal conditions | 20160803 |
Complexity: | 273 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 230.10889899 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 230.10889899 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 87.6 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.7 |
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Pyrrolidines
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