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

C14H24N4O2 — CID 103314743

IUPACtert-butyl 2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C(CN=C3NCCN32)C1
InChIInChI=1S/C14H24N4O2/c1-14(2,3)20-13(19)17-6-4-11-10(9-17)8-16-12-15-5-7-18(11)12/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyQFZCTEOMFPQMHZ-UHFFFAOYSA-N
MW280.37 g/mol
LogP0.89
Rot. Bonds

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

tert-butyl 2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate (PubChem CID 103314743) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is tert-butyl 2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate
PubChem CID103314743
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Nametert-butyl 2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C(CN=C3NCCN32)C1
InChIInChI=1S/C14H24N4O2/c1-14(2,3)20-13(19)17-6-4-11-10(9-17)8-16-12-15-5-7-18(11)12/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyQFZCTEOMFPQMHZ-UHFFFAOYSA-N
XLogP0.89
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate?
The IUPAC name of tert-butyl 2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate (CID 103314743) is tert-butyl 2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate.
What is the SMILES notation for tert-butyl 2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate?
The canonical SMILES for tert-butyl 2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate is CC(C)(C)OC(=O)N1CCC2C(CN=C3NCCN32)C1.
What is the InChIKey of tert-butyl 2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate?
The InChIKey is QFZCTEOMFPQMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-14(2,3)20-13(19)17-6-4-11-10(9-17)8-16-12-15-5-7-18(11)12/h10-11H,4-9H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate?
tert-butyl 2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate has a molecular weight of 280.37 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5,7,11-tetrazatricyclo[7.4.0.02,6]tridec-6-ene-11-carboxylate is sourced from PubChem (CID 103314743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).