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

C21H22F3N3O4 — CID 102207244

IUPACethyl (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
SMILESCCOC(=O)C1=C(C(F)(F)F)[C@H]2N3C(=C(C)C2(C)C)C[C@@H](c2ccc([N+](=O)[O-])cc2)N13
InChIInChI=1S/C21H22F3N3O4/c1-5-31-19(28)17-16(21(22,23)24)18-20(3,4)11(2)14-10-15(25(17)26(14)18)12-6-8-13(9-7-12)27(29)30/h6-9,15,18H,5,10H2,1-4H3/t15-,18+/m0/s1
InChIKeyPDJYJRREOHXJJW-MAUKXSAKSA-N
MW437.42 g/mol
LogP4.63
Rot. Bonds4

About 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

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 (PubChem CID 102207244) 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)-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-(4-nitrophenyl)-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate
PubChem CID102207244
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C(F)(F)F)[C@H]2N3C(=C(C)C2(C)C)C[C@@H](c2ccc([N+](=O)[O-])cc2)N13
InChIInChI=1S/C21H22F3N3O4/c1-5-31-19(28)17-16(21(22,23)24)18-20(3,4)11(2)14-10-15(25(17)26(14)18)12-6-8-13(9-7-12)27(29)30/h6-9,15,18H,5,10H2,1-4H3/t15-,18+/m0/s1
InChIKeyPDJYJRREOHXJJW-MAUKXSAKSA-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)-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C(F)(F)F)[C@H]2N3C(=C(C)C2(C)C)C[C@@H](c2ccc([N+](=O)[O-])cc2)N13.
What is the InChIKey of 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?
The InChIKey is PDJYJRREOHXJJW-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-5-31-19(28)17-16(21(22,23)24)18-20(3,4)11(2)14-10-15(25(17)26(14)18)12-6-8-13(9-7-12)27(29)30/h6-9,15,18H,5,10H2,1-4H3/t15-,18+/m0/s1.
What are the key properties of 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?
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 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)-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate is sourced from PubChem (CID 102207244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).