tert-butyl 1,4-diazocane-1-carboxylate

C11H22N2O2 — CID 57366413

IUPACtert-butyl 1,4-diazocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCNCC1
InChIInChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-8-5-4-6-12-7-9-13/h12H,4-9H2,1-3H3
InChIKeyHURXVNASIALUGT-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.61
Rot. Bonds

About tert-butyl 1,4-diazocane-1-carboxylate

tert-butyl 1,4-diazocane-1-carboxylate (PubChem CID 57366413) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is tert-butyl 1,4-diazocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,4-diazocane-1-carboxylate
PubChem CID57366413
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Nametert-butyl 1,4-diazocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCNCC1
InChIInChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-8-5-4-6-12-7-9-13/h12H,4-9H2,1-3H3
InChIKeyHURXVNASIALUGT-UHFFFAOYSA-N
XLogP1.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl piperazine-1-carboxylate;nitroxyl
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butane;tert-butyl piperazine-1-carboxylate
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CID 144843381
tert-butyl piperazine-1-carboxylate;oxolane
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tert-butyl azacyclopentadecane-1-carboxylate
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tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one
CID 159250302
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl piperazine-1-carboxylate;1-(trideuteriomethyl)piperazine
CID 159944699
tert-butyl 3-(piperazine-1-carbonyl)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4-diazocane-1-carboxylate?
The IUPAC name of tert-butyl 1,4-diazocane-1-carboxylate (CID 57366413) is tert-butyl 1,4-diazocane-1-carboxylate.
What is the SMILES notation for tert-butyl 1,4-diazocane-1-carboxylate?
The canonical SMILES for tert-butyl 1,4-diazocane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCNCC1.
What is the InChIKey of tert-butyl 1,4-diazocane-1-carboxylate?
The InChIKey is HURXVNASIALUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-8-5-4-6-12-7-9-13/h12H,4-9H2,1-3H3.
What are the key properties of tert-butyl 1,4-diazocane-1-carboxylate?
tert-butyl 1,4-diazocane-1-carboxylate has a molecular weight of 214.31 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4-diazocane-1-carboxylate is sourced from PubChem (CID 57366413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).