tert-butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

C10H15NO3 — CID 15332365

IUPACtert-butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1OC2C=CC1C2
InChIInChI=1S/C10H15NO3/c1-10(2,3)13-9(12)11-7-4-5-8(6-7)14-11/h4-5,7-8H,6H2,1-3H3
InChIKeyJKCMHTNELDNMNY-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.87
Rot. Bonds

About tert-butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

tert-butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 15332365) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is tert-butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID15332365
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nametert-butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1OC2C=CC1C2
InChIInChI=1S/C10H15NO3/c1-10(2,3)13-9(12)11-7-4-5-8(6-7)14-11/h4-5,7-8H,6H2,1-3H3
InChIKeyJKCMHTNELDNMNY-UHFFFAOYSA-N
XLogP1.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of tert-butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 15332365) is tert-butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for tert-butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is CC(C)(C)OC(=O)N1OC2C=CC1C2.
What is the InChIKey of tert-butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is JKCMHTNELDNMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-10(2,3)13-9(12)11-7-4-5-8(6-7)14-11/h4-5,7-8H,6H2,1-3H3.
What are the key properties of tert-butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
tert-butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 15332365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).