ethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate

C21H22F3N3O4 — CID 11201435

IUPACethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)N2[C@H](c3ccc([N+](=O)[O-])cc3)CC3=C(C)C(C)(C)[C@@H]1N32
InChIInChI=1S/C21H22F3N3O4/c1-5-31-19(28)16-17-20(3,4)11(2)14-10-15(12-6-8-13(9-7-12)27(29)30)26(25(14)17)18(16)21(22,23)24/h6-9,15,17H,5,10H2,1-4H3/t15-,17+/m0/s1
InChIKeyYAJAEIBYZQWTMX-DOTOQJQBSA-N
MW437.42 g/mol
LogP4.63
Rot. Bonds4

About ethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate

ethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate (PubChem CID 11201435) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is ethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
PubChem CID11201435
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Nameethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)N2[C@H](c3ccc([N+](=O)[O-])cc3)CC3=C(C)C(C)(C)[C@@H]1N32
InChIInChI=1S/C21H22F3N3O4/c1-5-31-19(28)16-17-20(3,4)11(2)14-10-15(12-6-8-13(9-7-12)27(29)30)26(25(14)17)18(16)21(22,23)24/h6-9,15,17H,5,10H2,1-4H3/t15-,17+/m0/s1
InChIKeyYAJAEIBYZQWTMX-DOTOQJQBSA-N
XLogP4.63
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate with MolForge

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Related Compounds

dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
CID 102207240
ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate
CID 102207249
ethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
CID 102436223
ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672896
diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 1376731
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 6-(azepan-1-ylmethyl)-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322377
ethyl 4-(4-nitrophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322271
ethyl (2R)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54726189
ethyl (6S)-4-methyl-6-(4-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 11944220
2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate
CID 10738472
ethyl (4S)-5-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 7031969

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate?
The IUPAC name of ethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate (CID 11201435) is ethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate.
What is the SMILES notation for ethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate?
The canonical SMILES for ethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate is CCOC(=O)C1=C(C(F)(F)F)N2[C@H](c3ccc([N+](=O)[O-])cc3)CC3=C(C)C(C)(C)[C@@H]1N32.
What is the InChIKey of ethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate?
The InChIKey is YAJAEIBYZQWTMX-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-5-31-19(28)16-17-20(3,4)11(2)14-10-15(12-6-8-13(9-7-12)27(29)30)26(25(14)17)18(16)21(22,23)24/h6-9,15,17H,5,10H2,1-4H3/t15-,17+/m0/s1.
What are the key properties of ethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate?
ethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate has a molecular weight of 437.42 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate is sourced from PubChem (CID 11201435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).