ethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

C9H11NO3 — CID 14282866

IUPACethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)N1C(=O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H11NO3/c1-2-13-9(12)10-7-4-3-6(5-7)8(10)11/h3-4,6-7H,2,5H2,1H3/t6-,7+/m1/s1
InChIKeyBOAQYFVFLWNWJY-RQJHMYQMSA-N
MW181.19 g/mol
LogP0.93
Rot. Bonds1

About ethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 14282866) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is ethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID14282866
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Nameethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)N1C(=O)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H11NO3/c1-2-13-9(12)10-7-4-3-6(5-7)8(10)11/h3-4,6-7H,2,5H2,1H3/t6-,7+/m1/s1
InChIKeyBOAQYFVFLWNWJY-RQJHMYQMSA-N
XLogP0.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.93
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 ethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 14282866) is ethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)N1C(=O)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of ethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is BOAQYFVFLWNWJY-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H11NO3/c1-2-13-9(12)10-7-4-3-6(5-7)8(10)11/h3-4,6-7H,2,5H2,1H3/t6-,7+/m1/s1.
What are the key properties of ethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 14282866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).