tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate

C13H24N2O4 — CID 130114876

IUPACtert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC2COCCNC2C1
InChIInChI=1S/C13H24N2O4/c1-13(2,3)19-12(16)15-5-7-18-11-9-17-6-4-14-10(11)8-15/h10-11,14H,4-9H2,1-3H3
InChIKeyWKGKEYCKQYBWCL-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.61
Rot. Bonds

About tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate

tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate (PubChem CID 130114876) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate
PubChem CID130114876
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nametert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC2COCCNC2C1
InChIInChI=1S/C13H24N2O4/c1-13(2,3)19-12(16)15-5-7-18-11-9-17-6-4-14-10(11)8-15/h10-11,14H,4-9H2,1-3H3
InChIKeyWKGKEYCKQYBWCL-UHFFFAOYSA-N
XLogP0.61
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate?
The IUPAC name of tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate (CID 130114876) is tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate.
What is the SMILES notation for tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate?
The canonical SMILES for tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate is CC(C)(C)OC(=O)N1CCOC2COCCNC2C1.
What is the InChIKey of tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate?
The InChIKey is WKGKEYCKQYBWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-13(2,3)19-12(16)15-5-7-18-11-9-17-6-4-14-10(11)8-15/h10-11,14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate?
tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate is sourced from PubChem (CID 130114876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).