tert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate

C11H17NO3 — CID 75302734

IUPACtert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2CC2C(=O)N1
InChIInChI=1S/C11H17NO3/c1-11(2,3)15-10(14)8-5-6-4-7(6)9(13)12-8/h6-8H,4-5H2,1-3H3,(H,12,13)
InChIKeyDBFCZVXKVMSCLC-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.85
Rot. Bonds1

About tert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate

tert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate (PubChem CID 75302734) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate
PubChem CID75302734
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2CC2C(=O)N1
InChIInChI=1S/C11H17NO3/c1-11(2,3)15-10(14)8-5-6-4-7(6)9(13)12-8/h6-8H,4-5H2,1-3H3,(H,12,13)
InChIKeyDBFCZVXKVMSCLC-UHFFFAOYSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate?
The IUPAC name of tert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate (CID 75302734) is tert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate is CC(C)(C)OC(=O)C1CC2CC2C(=O)N1.
What is the InChIKey of tert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate?
The InChIKey is DBFCZVXKVMSCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)8-5-6-4-7(6)9(13)12-8/h6-8H,4-5H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate?
tert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate is sourced from PubChem (CID 75302734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).