tert-Butyl (2R)-2-(6-nitro-1H-benzotriazole-1-carbothioyl)pyrrolidine-1-carboxylate
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Basic information
- CAS
260782-41-0- Standard SMILES
CC(C)(C)OC(=O)N1CCC[C@@H]1C(=S)n1nnc2ccc([N+](=O)[O-])cc21- InChIKey
JBRXUSCWXAMKQW-GFCCVEGCSA-N- Molecular formula
- C16H19N5O4S
- Average molar mass
- 377.4 g/mol
- Monoisotopic mass
- 377.11577528
Names & identifiers
- Preferred name
- tert-Butyl (2R)-2-(6-nitro-1H-benzotriazole-1-carbothioyl)pyrrolidine-1-carboxylate
- IUPAC
- tert-butyl (2R)-2-(6-nitrobenzotriazole-1-carbothioyl)pyrrolidine-1-carboxylate
- English name
- Boc-ThionoPro-1-(6-nitro)benzotriazolide
- Molecular formula
- C16H19N5O4S
- Molecular weight
- 377.42
Names & synonyms
260782-41-0DTXSID50719332tert-Butyl (2R)-2-(6-nitro-1H-benzotriazole-1-carbothioyl)pyrrolidine-1-carboxylateRefChem:1099486DTXCID30670078Boc-ThionoPro-1-(6-nitro)benzotriazolidetert-butyl (2R)-2-(6-nitrobenzotriazole-1-carbothioyl)pyrrolidine-1-carboxylatetert-Butyl (2R)-2-(6-nitro-1H-1,2,3-benzotriazole-1-carbothioyl)pyrrolidine-1-carboxylate1-Pyrrolidinecarboxylic acid, 2-[(6-nitro-1H-benzotriazol-1-yl)thioxomethyl]-, 1,1-dimethylethyl ester, (2S)-
Database identifiers
- CAS
260782-41-0- PubChem CID
- 56972104
- DTXSID
DTXSID50719332
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 590
Physicochemical properties
- Boiling point
- 543.1 · 543.1±60.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- -2.88 · -2.88±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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