tert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate

C9H11NO3 — CID 141328929

IUPACtert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c1O2
InChIInChI=1S/C9H11NO3/c1-9(2,3)13-8(11)10-5-4-6-7(10)12-6/h4-5H,1-3H3
InChIKeyKZISHGSTCKCLMD-UHFFFAOYSA-N
MW181.19 g/mol
LogP2.38
Rot. Bonds

About tert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate

tert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate (PubChem CID 141328929) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is tert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate
PubChem CID141328929
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Nametert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c1O2
InChIInChI=1S/C9H11NO3/c1-9(2,3)13-8(11)10-5-4-6-7(10)12-6/h4-5H,1-3H3
InChIKeyKZISHGSTCKCLMD-UHFFFAOYSA-N
XLogP2.38
TPSA43.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate?
The IUPAC name of tert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate (CID 141328929) is tert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate.
What is the SMILES notation for tert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate?
The canonical SMILES for tert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate is CC(C)(C)OC(=O)n1ccc2c1O2.
What is the InChIKey of tert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate?
The InChIKey is KZISHGSTCKCLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-9(2,3)13-8(11)10-5-4-6-7(10)12-6/h4-5H,1-3H3.
What are the key properties of tert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate?
tert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate is sourced from PubChem (CID 141328929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).