tert-butyl 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C12H19NO3 — CID 155894462

IUPACtert-butyl 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CCC1COC2
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(14)13-9-5-4-6-10(13)8-15-7-9/h4-5,9-10H,6-8H2,1-3H3
InChIKeyGZPNKXSZLGVNBR-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.95
Rot. Bonds

About tert-butyl 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 155894462) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID155894462
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CCC1COC2
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(14)13-9-5-4-6-10(13)8-15-7-9/h4-5,9-10H,6-8H2,1-3H3
InChIKeyGZPNKXSZLGVNBR-UHFFFAOYSA-N
XLogP1.95
TPSA38.77 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 ≤ 51.95
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 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 155894462) is tert-butyl 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=CCC1COC2.
What is the InChIKey of tert-butyl 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is GZPNKXSZLGVNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)16-11(14)13-9-5-4-6-10(13)8-15-7-9/h4-5,9-10H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 155894462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).