tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

C10H18N2O2 — CID 50986452

IUPACtert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC2CC21
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-5-4-11-7-6-8(7)12/h7-8,11H,4-6H2,1-3H3
InChIKeyMALCQJIQWIWGOV-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.97
Rot. Bonds

About tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 50986452) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID50986452
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nametert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC2CC21
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-5-4-11-7-6-8(7)12/h7-8,11H,4-6H2,1-3H3
InChIKeyMALCQJIQWIWGOV-UHFFFAOYSA-N
XLogP0.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate (CID 50986452) is tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CCNC2CC21.
What is the InChIKey of tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is MALCQJIQWIWGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-5-4-11-7-6-8(7)12/h7-8,11H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 198.27 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 50986452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).