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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 15699124
ethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate
CID 64592796
ethyl 4-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetyl]piperazine-1-carboxylate
CID 59934456
(1S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 162179585
ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11062780
2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 139517036
methyl 4-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)butanoate
CID 64590688
methyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate
CID 79629772
ethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
CID 23628680
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
ethyl (4R)-3-methylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164666506
5-methyl-4-[(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)methyl]furan-2-carboxylic acid
CID 64591820

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).