tert-butyl 4-oxo-1,5-diazonane-1-carboxylate

C12H22N2O3 — CID 14106150

IUPACtert-butyl 4-oxo-1,5-diazonane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCNC(=O)CC1
InChIInChI=1S/C12H22N2O3/c1-12(2,3)17-11(16)14-8-5-4-7-13-10(15)6-9-14/h4-9H2,1-3H3,(H,13,15)
InChIKeyIJSLRDSYMIDGOF-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.52
Rot. Bonds

About tert-butyl 4-oxo-1,5-diazonane-1-carboxylate

tert-butyl 4-oxo-1,5-diazonane-1-carboxylate (PubChem CID 14106150) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl 4-oxo-1,5-diazonane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-1,5-diazonane-1-carboxylate
PubChem CID14106150
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl 4-oxo-1,5-diazonane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCNC(=O)CC1
InChIInChI=1S/C12H22N2O3/c1-12(2,3)17-11(16)14-8-5-4-7-13-10(15)6-9-14/h4-9H2,1-3H3,(H,13,15)
InChIKeyIJSLRDSYMIDGOF-UHFFFAOYSA-N
XLogP1.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 57366413
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tert-butyl pyrrolidine-1-carboxylate;2H-triazole
CID 162177653
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 4-iminoazepane-1-carboxylate
CID 58958450
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 53432568
tert-butyl (5R)-1-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate
CID 124518584

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-1,5-diazonane-1-carboxylate?
The IUPAC name of tert-butyl 4-oxo-1,5-diazonane-1-carboxylate (CID 14106150) is tert-butyl 4-oxo-1,5-diazonane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-1,5-diazonane-1-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-1,5-diazonane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCNC(=O)CC1.
What is the InChIKey of tert-butyl 4-oxo-1,5-diazonane-1-carboxylate?
The InChIKey is IJSLRDSYMIDGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2,3)17-11(16)14-8-5-4-7-13-10(15)6-9-14/h4-9H2,1-3H3,(H,13,15).
What are the key properties of tert-butyl 4-oxo-1,5-diazonane-1-carboxylate?
tert-butyl 4-oxo-1,5-diazonane-1-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-1,5-diazonane-1-carboxylate is sourced from PubChem (CID 14106150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).