tert-butyl 5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-6-carboxylate

C14H19N3O3 — CID 140977079

IUPACtert-butyl 5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=CC=C3NCC(C1=O)N32
InChIInChI=1S/C14H19N3O3/c1-14(2,3)20-13(19)16-8-9-5-4-6-11-15-7-10(12(16)18)17(9)11/h4-6,9-10,15H,7-8H2,1-3H3
InChIKeyACLXVFFGISRZRK-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.82
Rot. Bonds

About tert-butyl 5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-6-carboxylate

tert-butyl 5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-6-carboxylate (PubChem CID 140977079) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is tert-butyl 5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-6-carboxylate
PubChem CID140977079
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Nametert-butyl 5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=CC=C3NCC(C1=O)N32
InChIInChI=1S/C14H19N3O3/c1-14(2,3)20-13(19)16-8-9-5-4-6-11-15-7-10(12(16)18)17(9)11/h4-6,9-10,15H,7-8H2,1-3H3
InChIKeyACLXVFFGISRZRK-UHFFFAOYSA-N
XLogP0.82
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-6-carboxylate?
The IUPAC name of tert-butyl 5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-6-carboxylate (CID 140977079) is tert-butyl 5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-6-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-6-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-6-carboxylate is CC(C)(C)OC(=O)N1CC2C=CC=C3NCC(C1=O)N32.
What is the InChIKey of tert-butyl 5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-6-carboxylate?
The InChIKey is ACLXVFFGISRZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-14(2,3)20-13(19)16-8-9-5-4-6-11-15-7-10(12(16)18)17(9)11/h4-6,9-10,15H,7-8H2,1-3H3.
What are the key properties of tert-butyl 5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-6-carboxylate?
tert-butyl 5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-6-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-diene-6-carboxylate is sourced from PubChem (CID 140977079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).