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

C21H23F3N2O2 — CID 102207251

IUPACethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)[C@H]2N3C(=C(C)C2(C)C)C[C@@H](c2ccccc2)N13
InChIInChI=1S/C21H23F3N2O2/c1-5-28-19(27)17-16(21(22,23)24)18-20(3,4)12(2)14-11-15(25(17)26(14)18)13-9-7-6-8-10-13/h6-10,15,18H,5,11H2,1-4H3/t15-,18+/m0/s1
InChIKeyZFZGMIYJTLLXPV-MAUKXSAKSA-N
MW392.42 g/mol
LogP4.73
Rot. Bonds3

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

ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate (PubChem CID 102207251) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate
PubChem CID102207251
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Nameethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)[C@H]2N3C(=C(C)C2(C)C)C[C@@H](c2ccccc2)N13
InChIInChI=1S/C21H23F3N2O2/c1-5-28-19(27)17-16(21(22,23)24)18-20(3,4)12(2)14-11-15(25(17)26(14)18)13-9-7-6-8-10-13/h6-10,15,18H,5,11H2,1-4H3/t15-,18+/m0/s1
InChIKeyZFZGMIYJTLLXPV-MAUKXSAKSA-N
XLogP4.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

Ethyl 5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
CID 135000248
Dimethyl 5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
CID 134999738
ethyl (4S,9S)-6-ethyl-5,5,9-trimethyl-2-phenyl-9-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
CID 51040455
ethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate
CID 102207244
ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
CID 102207250
Cyclopenta-1,3-diene;ethyl 3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+)
CID 50911275
cyclopenta-1,3-diene;ethyl (Z)-3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+)
CID 50921499
cyclopenta-1,3-diene;ethyl (E)-3-(3-cyclopenta-2,4-dien-1-ylidene-5-phenylpyrazolidin-2-id-1-yl)but-2-enoate;iron(2+)
CID 50930708
dimethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
CID 102207239
ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate
CID 102207245

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate?
The IUPAC name of ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate (CID 102207251) is ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate.
What is the SMILES notation for ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate?
The canonical SMILES for ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate is CCOC(=O)C1=C(C(F)(F)F)[C@H]2N3C(=C(C)C2(C)C)C[C@@H](c2ccccc2)N13.
What is the InChIKey of ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate?
The InChIKey is ZFZGMIYJTLLXPV-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-5-28-19(27)17-16(21(22,23)24)18-20(3,4)12(2)14-11-15(25(17)26(14)18)13-9-7-6-8-10-13/h6-10,15,18H,5,11H2,1-4H3/t15-,18+/m0/s1.
What are the key properties of ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate?
ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate is sourced from PubChem (CID 102207251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).