(+/-)-tert-butyl (1R,5S,65)-6-(2-cyanoethoxy)-5-methyl-3-(3-nitropyridin-4-yl)cyclohex-2-enylcarbamate
Basic information
- Standard SMILES
C[C@H]1CC(c2ccncc2[N+](=O)[O-])=C[C@@H](NC(=O)OC(C)(C)C)[C@H]1OCCC#N- InChIKey
QSMPWVVJHIZKML-XCRHUMRWSA-N- Molecular formula
- C20H26N4O5
- Average molar mass
- 402.4 g/mol
Names & identifiers
- Preferred name
- (+/-)-tert-butyl (1R,5S,65)-6-(2-cyanoethoxy)-5-methyl-3-(3-nitropyridin-4-yl)cyclohex-2-enylcarbamate
- IUPAC
- tert-butyl N-[(1R,5S,6S)-6-(2-cyanoethoxy)-5-methyl-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate
Names & synonyms
SCHEMBL15588716QSMPWVVJHIZKML-XCRHUMRWSA-N(+/-)-tert-butyl (1R,5S,65)-6-(2-cyanoethoxy)-5-methyl-3-(3-nitropyridin-4-yl)cyclohex-2-enylcarbamate(+/-)-tert-butyl (1R,5S,6S)-6-(2-cyanoethoxy)-5-methyl-3-(3-nitropyridin-4-yl)cyclohex-2-enylcarbamate
Database identifiers
- PubChem CID
- 86705253
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 673
Related reactions
4 records
Compound notes
Loading…