tert-butyl (1R,6S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate

C20H19F3N4O4 — CID 23599004

IUPACtert-butyl (1R,6S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21
InChIInChI=1S/C20H19F3N4O4/c1-19(2,3)31-18(30)25-9-12-7-14(25)15-16(28)27(17(29)26(12)15)11-5-4-10(8-24)13(6-11)20(21,22)23/h4-6,12,14-15H,7,9H2,1-3H3/t12-,14-,15+/m1/s1
InChIKeyDIZZCQNEYVDBTK-YUELXQCFSA-N
MW436.39 g/mol
LogP3.11
Rot. Bonds1

About tert-butyl (1R,6S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate

tert-butyl (1R,6S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 23599004) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is tert-butyl (1R,6S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID23599004
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC Nametert-butyl (1R,6S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21
InChIInChI=1S/C20H19F3N4O4/c1-19(2,3)31-18(30)25-9-12-7-14(25)15-16(28)27(17(29)26(12)15)11-5-4-10(8-24)13(6-11)20(21,22)23/h4-6,12,14-15H,7,9H2,1-3H3/t12-,14-,15+/m1/s1
InChIKeyDIZZCQNEYVDBTK-YUELXQCFSA-N
XLogP3.11
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze tert-butyl (1R,6S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of tert-butyl (1R,6S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 23599004) is tert-butyl (1R,6S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,6S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,6S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N21.
What is the InChIKey of tert-butyl (1R,6S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is DIZZCQNEYVDBTK-YUELXQCFSA-N. The full InChI is InChI=1S/C20H19F3N4O4/c1-19(2,3)31-18(30)25-9-12-7-14(25)15-16(28)27(17(29)26(12)15)11-5-4-10(8-24)13(6-11)20(21,22)23/h4-6,12,14-15H,7,9H2,1-3H3/t12-,14-,15+/m1/s1.
What are the key properties of tert-butyl (1R,6S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate?
tert-butyl (1R,6S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 436.39 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 23599004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).