Basic information
- Standard SMILES
COC(=O)[C@@H]1C[C@@H](Sc2ccc(Br)cc2Cl)CN1C(=O)OC(C)(C)C- InChIKey
NXXAPAZTNKEPME-YPMHNXCESA-N- Molecular formula
- C17H21BrClNO4S
- Average molar mass
- 450.8 g/mol
Names & identifiers
- Preferred name
- (2S,4R)-4-(4-Bromo-2-chloro-phenylsulfanyl)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
- IUPAC
- 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-bromo-2-chlorophenyl)sulfanylpyrrolidine-1,2-dicarboxylate
Names & synonyms
SCHEMBL15169964NXXAPAZTNKEPME-YPMHNXCESA-N(2S,4R)-4-(4-Bromo-2-chloro-phenylsulfanyl)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
Database identifiers
- PubChem CID
- 89736507
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 81.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 502
Related reactions
1 records
Compound notes
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