Basic information
- Standard SMILES
C[C@H]1CC(c2ccncc2[N+](=O)[O-])=C[C@@H](NC(=O)OC(C)(C)C)[C@H]1OCCS(C)(=O)=O- InChIKey
HLBMVZFHSGOGNE-XCRHUMRWSA-N- Molecular formula
- C20H29N3O7S
- Average molar mass
- 455.5 g/mol
Names & identifiers
- Preferred name
- (+/-)-tert-butyl (1R,5S,6S)-5-methyl-6-(2-(methylsulfonyl)ethoxy)-3-(3-nitropyridin-4-yl)cyclohex-2-enylcarbamate
- IUPAC
- tert-butyl N-[(1R,5S,6S)-5-methyl-6-(2-methylsulfonylethoxy)-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate
Names & synonyms
SCHEMBL15588819HLBMVZFHSGOGNE-XCRHUMRWSA-N(+/-)-tert-butyl (1R,5S,6S)-5-methyl-6-(2-(methylsulfonyl)ethoxy)-3-(3-nitropyridin-4-yl)cyclohex-2-enylcarbamate
Database identifiers
- PubChem CID
- 86705262
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 780
Related reactions
4 records
Compound notes
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