tert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate

C14H22N4O2 — CID 136840915

IUPACtert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C(CNc3ccnn32)C1
InChIInChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)17-7-5-11-10(9-17)8-15-12-4-6-16-18(11)12/h4,6,10-11,15H,5,7-9H2,1-3H3
InChIKeyWOKKBVUQNJZGFW-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.11
Rot. Bonds

About tert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate

tert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate (PubChem CID 136840915) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is tert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
PubChem CID136840915
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Nametert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C(CNc3ccnn32)C1
InChIInChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)17-7-5-11-10(9-17)8-15-12-4-6-16-18(11)12/h4,6,10-11,15H,5,7-9H2,1-3H3
InChIKeyWOKKBVUQNJZGFW-UHFFFAOYSA-N
XLogP2.11
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate with MolForge

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Related Compounds

tert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
CID 136839020
tert-butyl 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
CID 136841163
tert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
CID 137012016
11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid
CID 136775683
tert-butyl 3-(5-methylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144996243
tert-butyl (3R)-3-[(3R)-5-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 125041566
tert-butyl 3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 136709278
tert-butyl 3-(2-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
CID 107091980
tert-butyl (3R)-3-(5-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
CID 166162680
tert-butyl (3R)-3-[(3S)-2-oxo-1,3-dihydroindol-3-yl]pyrrolidine-1-carboxylate
CID 98060720
tert-butyl 3-(5-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
CID 166162668
tert-butyl 4-[(3S)-5-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 97300200

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate?
The IUPAC name of tert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate (CID 136840915) is tert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate.
What is the SMILES notation for tert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate?
The canonical SMILES for tert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate is CC(C)(C)OC(=O)N1CCC2C(CNc3ccnn32)C1.
What is the InChIKey of tert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate?
The InChIKey is WOKKBVUQNJZGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)17-7-5-11-10(9-17)8-15-12-4-6-16-18(11)12/h4,6,10-11,15H,5,7-9H2,1-3H3.
What are the key properties of tert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate?
tert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate has a molecular weight of 278.36 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate is sourced from PubChem (CID 136840915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).