tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate

C12H19NO3 — CID 58739322

IUPACtert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2C(=O)CC21
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-6-4-5-8-9(13)7-10(8)14/h8-9H,4-7H2,1-3H3
InChIKeyCTPJEDAQFMCZBY-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.97
Rot. Bonds

About tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate

tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 58739322) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID58739322
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2C(=O)CC21
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-6-4-5-8-9(13)7-10(8)14/h8-9H,4-7H2,1-3H3
InChIKeyCTPJEDAQFMCZBY-UHFFFAOYSA-N
XLogP1.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
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 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate (CID 58739322) is tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate is CC(C)(C)OC(=O)N1CCCC2C(=O)CC21.
What is the InChIKey of tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is CTPJEDAQFMCZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-6-4-5-8-9(13)7-10(8)14/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate?
tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 58739322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).