tert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate

C17H28N4O2 — CID 136839020

IUPACtert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
SMILESCC(C)c1cc2n(n1)C1CCN(C(=O)OC(C)(C)C)CC1CN2
InChIInChI=1S/C17H28N4O2/c1-11(2)13-8-15-18-9-12-10-20(16(22)23-17(3,4)5)7-6-14(12)21(15)19-13/h8,11-12,14,18H,6-7,9-10H2,1-5H3
InChIKeyHMHMSORJWKSCRK-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.23
Rot. Bonds1

About tert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate

tert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate (PubChem CID 136839020) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
PubChem CID136839020
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
SMILESCC(C)c1cc2n(n1)C1CCN(C(=O)OC(C)(C)C)CC1CN2
InChIInChI=1S/C17H28N4O2/c1-11(2)13-8-15-18-9-12-10-20(16(22)23-17(3,4)5)7-6-14(12)21(15)19-13/h8,11-12,14,18H,6-7,9-10H2,1-5H3
InChIKeyHMHMSORJWKSCRK-UHFFFAOYSA-N
XLogP3.23
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-propan-2-yl-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-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
CID 137012016
tert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
CID 136840915
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 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
CID 136841163
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CID 136709278
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CID 97300200
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate?
The IUPAC name of tert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate (CID 136839020) is tert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate.
What is the SMILES notation for tert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate?
The canonical SMILES for tert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate is CC(C)c1cc2n(n1)C1CCN(C(=O)OC(C)(C)C)CC1CN2.
What is the InChIKey of tert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate?
The InChIKey is HMHMSORJWKSCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-11(2)13-8-15-18-9-12-10-20(16(22)23-17(3,4)5)7-6-14(12)21(15)19-13/h8,11-12,14,18H,6-7,9-10H2,1-5H3.
What are the key properties of tert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate?
tert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate is sourced from PubChem (CID 136839020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).