tert-butyl 4-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate

C15H26N4O2 — CID 103281671

IUPACtert-butyl 4-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate
SMILESCC1CN2C(=NCC3CN(C(=O)OC(C)(C)C)CCC32)N1
InChIInChI=1S/C15H26N4O2/c1-10-8-19-12-5-6-18(14(20)21-15(2,3)4)9-11(12)7-16-13(19)17-10/h10-12H,5-9H2,1-4H3,(H,16,17)
InChIKeyLHNDORXECCAXCB-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.28
Rot. Bonds

About tert-butyl 4-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate

tert-butyl 4-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate (PubChem CID 103281671) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is tert-butyl 4-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate
PubChem CID103281671
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Nametert-butyl 4-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate
SMILESCC1CN2C(=NCC3CN(C(=O)OC(C)(C)C)CCC32)N1
InChIInChI=1S/C15H26N4O2/c1-10-8-19-12-5-6-18(14(20)21-15(2,3)4)9-11(12)7-16-13(19)17-10/h10-12H,5-9H2,1-4H3,(H,16,17)
InChIKeyLHNDORXECCAXCB-UHFFFAOYSA-N
XLogP1.28
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate?
The IUPAC name of tert-butyl 4-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate (CID 103281671) is tert-butyl 4-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate is CC1CN2C(=NCC3CN(C(=O)OC(C)(C)C)CCC32)N1.
What is the InChIKey of tert-butyl 4-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate?
The InChIKey is LHNDORXECCAXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-10-8-19-12-5-6-18(14(20)21-15(2,3)4)9-11(12)7-16-13(19)17-10/h10-12H,5-9H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl 4-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate?
tert-butyl 4-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate has a molecular weight of 294.40 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate is sourced from PubChem (CID 103281671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).