tert-butyl 5-methyl-1,5-diazocane-1-carboxylate

C12H24N2O2 — CID 170409764

IUPACtert-butyl 5-methyl-1,5-diazocane-1-carboxylate
SMILESCN1CCCN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-9-5-7-13(4)8-6-10-14/h5-10H2,1-4H3
InChIKeyIAUDYLINPZGECH-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.95
Rot. Bonds

About tert-butyl 5-methyl-1,5-diazocane-1-carboxylate

tert-butyl 5-methyl-1,5-diazocane-1-carboxylate (PubChem CID 170409764) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is tert-butyl 5-methyl-1,5-diazocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-1,5-diazocane-1-carboxylate
PubChem CID170409764
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nametert-butyl 5-methyl-1,5-diazocane-1-carboxylate
SMILESCN1CCCN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-9-5-7-13(4)8-6-10-14/h5-10H2,1-4H3
InChIKeyIAUDYLINPZGECH-UHFFFAOYSA-N
XLogP1.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-1,5-diazocane-1-carboxylate?
The IUPAC name of tert-butyl 5-methyl-1,5-diazocane-1-carboxylate (CID 170409764) is tert-butyl 5-methyl-1,5-diazocane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-1,5-diazocane-1-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-1,5-diazocane-1-carboxylate is CN1CCCN(C(=O)OC(C)(C)C)CCC1.
What is the InChIKey of tert-butyl 5-methyl-1,5-diazocane-1-carboxylate?
The InChIKey is IAUDYLINPZGECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-9-5-7-13(4)8-6-10-14/h5-10H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-1,5-diazocane-1-carboxylate?
tert-butyl 5-methyl-1,5-diazocane-1-carboxylate has a molecular weight of 228.34 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-1,5-diazocane-1-carboxylate is sourced from PubChem (CID 170409764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).