Basic information
- Standard SMILES
CS(=O)(=O)O[C@@H]1C[C@@H](C(=O)N2CCN(CCO)CC2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1- InChIKey
XMIPVXUDKVLAAU-MSOLQXFVSA-N- Molecular formula
- C20H28N4O9S
- Average molar mass
- 500.5 g/mol
- Monoisotopic mass
- 500.15769966
Names & identifiers
- Preferred name
- (2S,4R)-2-[4-(2-Hydroxyethyl)-1-piperazinylcarbonyl]-4-methanesulfonyloxy-1-(4-nitrobenzyloxy-carbonyl)pyrrolidine
- IUPAC
- (4-nitrophenyl)methyl (2S,4R)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
Names & synonyms
SCHEMBL8543784XMIPVXUDKVLAAU-MSOLQXFVSA-N(2S,4R)-2-[4-(2-Hydroxyethyl)-1-piperazinylcarbonyl]-4-methanesulfonyloxy -1-(4-nitrobenzyloxy-carbonyl)pyrrolidine(2S,4R)-2-[4-(2-Hydroxyethyl)-1-piperazinylcarbonyl]-4-methanesulfonyloxy-1-(4-nitrobenzyloxy-carbonyl)pyrrolidine(2S,4R)-2-[4-(2-hydroxyethyl)-1-piperazinylcarbonyl]-4-methanesulfonyloxy-1-(4-nitrobenzyloxycarbonyl)pyrrolidine(2S,4R)-2-[4-(2-Hydroxylethyl) -1-piperazinylcarbonyl]-4-methanesulfonyloxy-1-(4-nitrobenzyloxy-carbonyl)pyrrolidine
Database identifiers
- PubChem CID
- 86752003
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 171 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 828
Related reactions
6 records
Compound notes
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