tert-butyl 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate

C15H20N4O3 — CID 67979454

IUPACtert-butyl 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc3cc[nH]n3c(=O)c2CC1
InChIInChI=1S/C15H20N4O3/c1-15(2,3)22-14(21)18-8-5-10-11(6-9-18)17-12-4-7-16-19(12)13(10)20/h4,7,16H,5-6,8-9H2,1-3H3
InChIKeyYVLDEIYMSLMVDB-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.36
Rot. Bonds

About tert-butyl 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate

tert-butyl 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate (PubChem CID 67979454) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is tert-butyl 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate
PubChem CID67979454
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Nametert-butyl 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc3cc[nH]n3c(=O)c2CC1
InChIInChI=1S/C15H20N4O3/c1-15(2,3)22-14(21)18-8-5-10-11(6-9-18)17-12-4-7-16-19(12)13(10)20/h4,7,16H,5-6,8-9H2,1-3H3
InChIKeyYVLDEIYMSLMVDB-UHFFFAOYSA-N
XLogP1.36
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate?
The IUPAC name of tert-butyl 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate (CID 67979454) is tert-butyl 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate.
What is the SMILES notation for tert-butyl 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate?
The canonical SMILES for tert-butyl 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate is CC(C)(C)OC(=O)N1CCc2nc3cc[nH]n3c(=O)c2CC1.
What is the InChIKey of tert-butyl 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate?
The InChIKey is YVLDEIYMSLMVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-15(2,3)22-14(21)18-8-5-10-11(6-9-18)17-12-4-7-16-19(12)13(10)20/h4,7,16H,5-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate?
tert-butyl 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 1.36, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate is sourced from PubChem (CID 67979454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).