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

C11H15NO3 — CID 18324625

IUPACbutyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCOC(=O)N1C(=O)C2C=CC1C2
InChIInChI=1S/C11H15NO3/c1-2-3-6-15-11(14)12-9-5-4-8(7-9)10(12)13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyGLACEUNNSKJXIG-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.71
Rot. Bonds3

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

butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18324625) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namebutyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18324625
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namebutyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCOC(=O)N1C(=O)C2C=CC1C2
InChIInChI=1S/C11H15NO3/c1-2-3-6-15-11(14)12-9-5-4-8(7-9)10(12)13/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyGLACEUNNSKJXIG-UHFFFAOYSA-N
XLogP1.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 11355578
(1S,4R)-tert-Butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10910778
cis-2-Acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 11378591
tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 11528673
(1R,4S)-tert-Butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11830665
Tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15319948
2-Methyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 25118430
tert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59671330
2-Butanoyl-2-azabicyclo[2.2.1]hept-5-EN-3-one
CID 22673285
3-Butyl-3-azabicyclo[2.2.1]hept-5-en-2-one
CID 129905141
(4S)-3-[(1R,2S,6S)-2,6-dimethylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134889365
(4S)-3-[(1R)-cyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134897625

Frequently Asked Questions

What is the IUPAC name of butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18324625) is butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCOC(=O)N1C(=O)C2C=CC1C2.
What is the InChIKey of butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is GLACEUNNSKJXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-2-3-6-15-11(14)12-9-5-4-8(7-9)10(12)13/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18324625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).