tert-butyl 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate

C13H19N3O2 — CID 119106461

IUPACtert-butyl 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1c1cn[nH]c1C2
InChIInChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-8-4-5-11(16)9-7-14-15-10(9)6-8/h7-8,11H,4-6H2,1-3H3,(H,14,15)
InChIKeyDZLBUAATSBQMNE-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.41
Rot. Bonds

About tert-butyl 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate

tert-butyl 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate (PubChem CID 119106461) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate
PubChem CID119106461
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nametert-butyl 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1c1cn[nH]c1C2
InChIInChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-8-4-5-11(16)9-7-14-15-10(9)6-8/h7-8,11H,4-6H2,1-3H3,(H,14,15)
InChIKeyDZLBUAATSBQMNE-UHFFFAOYSA-N
XLogP2.41
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Boc-1,4,6,7-tetrahydropyrazolo[4,3-C]pyridine
CID 10398680
tert-Butyl 7,7-dimethyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate
CID 37818370
1,1-Dimethylethyl 1,4,5,7-tetrahydro-6H-pyrazolo(3,4-c)pyridine-6-carboxylate
CID 57345832
tert-butyl 3-(1H-pyrazol-3-yl)piperidine-1-carboxylate
CID 63787659
Carbamic acid, N-(4,5,6,7-tetrahydro-1H-indazol-7-yl)-, 1,1-dimethylethyl ester
CID 75427677
tert-butyl N-[(7S)-4,5,6,7-tetrahydro-1H-indazol-7-yl]carbamate
CID 97184680
4,5,11-Triazatricyclo[6.2.1.0,2,6]undeca-2(6),3-diene
CID 72716690
tert-butyl 7,7-difluoro-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 131116978
tert-butyl 1-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 156173462
tert-butyl (1S,7R,8R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate
CID 177288450
tert-butyl (7R)-7-fluoro-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate
CID 177288479
tert-butyl (1R,7S,8S)-7-fluoro-3-iodo-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate
CID 177288565

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate?
The IUPAC name of tert-butyl 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate (CID 119106461) is tert-butyl 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate.
What is the SMILES notation for tert-butyl 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate?
The canonical SMILES for tert-butyl 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate is CC(C)(C)OC(=O)N1C2CCC1c1cn[nH]c1C2.
What is the InChIKey of tert-butyl 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate?
The InChIKey is DZLBUAATSBQMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-8-4-5-11(16)9-7-14-15-10(9)6-8/h7-8,11H,4-6H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate?
tert-butyl 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate is sourced from PubChem (CID 119106461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).