tert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate

C15H17N5O2 — CID 166517846

IUPACtert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c2cnccc2c2c(N)ncnc21
InChIInChI=1S/C15H17N5O2/c1-15(2,3)22-11(21)7-20-10-6-17-5-4-9(10)12-13(16)18-8-19-14(12)20/h4-6,8H,7H2,1-3H3,(H2,16,18,19)
InChIKeyVKGLHTLBVIVJTR-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.90
Rot. Bonds2

About tert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate

tert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate (PubChem CID 166517846) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is tert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate
PubChem CID166517846
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Nametert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c2cnccc2c2c(N)ncnc21
InChIInChI=1S/C15H17N5O2/c1-15(2,3)22-11(21)7-20-10-6-17-5-4-9(10)12-13(16)18-8-19-14(12)20/h4-6,8H,7H2,1-3H3,(H2,16,18,19)
InChIKeyVKGLHTLBVIVJTR-UHFFFAOYSA-N
XLogP1.90
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate?
The IUPAC name of tert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate (CID 166517846) is tert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate is CC(C)(C)OC(=O)Cn1c2cnccc2c2c(N)ncnc21.
What is the InChIKey of tert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate?
The InChIKey is VKGLHTLBVIVJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-15(2,3)22-11(21)7-20-10-6-17-5-4-9(10)12-13(16)18-8-19-14(12)20/h4-6,8H,7H2,1-3H3,(H2,16,18,19).
What are the key properties of tert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate?
tert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate has a molecular weight of 299.33 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-amino-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)acetate is sourced from PubChem (CID 166517846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).