tert-butyl 8-oxo-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-12-carboxylate

C15H21N3O3 — CID 146595359

IUPACtert-butyl 8-oxo-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc3n(c2=O)CCC3)C1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)17-8-6-10-11(9-17)16-12-5-4-7-18(12)13(10)19/h4-9H2,1-3H3
InChIKeyXHDYDZMWFNLKCX-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.48
Rot. Bonds

About tert-butyl 8-oxo-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-12-carboxylate

tert-butyl 8-oxo-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-12-carboxylate (PubChem CID 146595359) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl 8-oxo-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-oxo-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-12-carboxylate
PubChem CID146595359
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl 8-oxo-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc3n(c2=O)CCC3)C1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)17-8-6-10-11(9-17)16-12-5-4-7-18(12)13(10)19/h4-9H2,1-3H3
InChIKeyXHDYDZMWFNLKCX-UHFFFAOYSA-N
XLogP1.48
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 8-oxo-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-oxo-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-12-carboxylate?
The IUPAC name of tert-butyl 8-oxo-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-12-carboxylate (CID 146595359) is tert-butyl 8-oxo-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-12-carboxylate.
What is the SMILES notation for tert-butyl 8-oxo-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-12-carboxylate?
The canonical SMILES for tert-butyl 8-oxo-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-12-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nc3n(c2=O)CCC3)C1.
What is the InChIKey of tert-butyl 8-oxo-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-12-carboxylate?
The InChIKey is XHDYDZMWFNLKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2,3)21-14(20)17-8-6-10-11(9-17)16-12-5-4-7-18(12)13(10)19/h4-9H2,1-3H3.
What are the key properties of tert-butyl 8-oxo-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-12-carboxylate?
tert-butyl 8-oxo-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-12-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-oxo-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-12-carboxylate is sourced from PubChem (CID 146595359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).