2-Methyl-2-propanyl(1R,8S)-4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
Basic information
- CAS
942492-09-3- Standard SMILES
CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1c1ccc([N+](=O)[O-])cc12- InChIKey
QISHSLGQRNLFBK-QWHCGFSZSA-N- Molecular formula
- C15H18N2O4
- Average molar mass
- 290.31 g/mol
- Monoisotopic mass
- 290.12665706
Names & identifiers
- Preferred name
- 2-Methyl-2-propanyl(1R,8S)-4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate
- IUPAC
- tert-butyl (1R,8S)-4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
- English name
- 6-NITRO-(1S,4R)-1,2,3,4-TETRAHYDRO-1,4-EPIAZANO-NAPHTHALENE-9-CARBOXYLIC ACID TERT-BUTYL ESTER
- Molecular formula
- C15H18N2O4
- Molecular weight
- 290.317
Names & synonyms
942492-09-32-Methyl-2-propanyl(1R,8S)-4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate6-Nitro-(1S,4R)-1,2,3,4-tetrahydro-1,4-epiazano-naphthalene-9-carboxylic acid tert-butyl ester(1S,4R)-tert-butyl 6-nitro-1,2,3,4-tetrahydro-1,4-epiminonaphthalene-9-carboxylatetert-Butyl (1S,4R)-6-nitro-1,2,3,4-tetrahydro-1,4-epiminonaphthalene-9-carboxylateMFCD11505001tert-butyl (1R,8S)-4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylateDTXSID601126247CS-M1960AKOS037650165CS-14385Naphthalen-1,4-imine-9-carboxylic acid,1,2,3,4-tetrahydro-6-nitro-,1,1-dimethylethyl ester,(1S,4R)-
Show more names
6-NITRO-(1S,4R)-1,2,3,4-TETRAHYDRO-1,4-EPIAZANO-NAPHTHALENE-9-CARBOXYLIC ACID TERT-BUTYL ESTER-9Naphthalen-1,4-iMine-9-carboxylic acid, 1,2,3,4-tetrahydro-6-nitro-, 1,1-diMethylethyl ester, (1S,4R)-
SY486527C12353F986328(1S,4R)-9-Boc-6-nitro-1,2,3,4-tetrahydro-1,4-epiminonaphthalene1,1-Dimethylethyl (1S,4R)-1,2,3,4-tetrahydro-6-nitronaphthalen-1,4-imine-9-carboxylatetert-butyl (1R,8S)-4-nitro-11-azatricyclo[6.2.1.0?,?]undeca-2,4,6-triene-11-carboxylate
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 454
Physicochemical properties
- Boiling point
- 405.2 · 405.2±45.0 °C(Predicted)
- Density
- 1.289 · 1.289±0.06 g/cm3(Predicted)
- pka
- -1.84 · -1.84±0.20(Predicted)
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