ethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate

C10H13NO3 — CID 64592796

IUPACethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)C2C=CC1C2
InChIInChI=1S/C10H13NO3/c1-2-14-9(12)6-11-8-4-3-7(5-8)10(11)13/h3-4,7-8H,2,5-6H2,1H3
InChIKeySPXCKKILRXVIKU-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.34
Rot. Bonds3

About ethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate

ethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate (PubChem CID 64592796) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate
PubChem CID64592796
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nameethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)C2C=CC1C2
InChIInChI=1S/C10H13NO3/c1-2-14-9(12)6-11-8-4-3-7(5-8)10(11)13/h3-4,7-8H,2,5-6H2,1H3
InChIKeySPXCKKILRXVIKU-UHFFFAOYSA-N
XLogP0.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetyl]piperazine-1-carboxylate
CID 59934456
ethyl (1R,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14282866
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
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
methyl 2,2-dimethyl-3-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)propanoate
CID 79629772
2-(2-chloroethyl)-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 130577280
ethyl 2-[(3S,5R)-5-methyl-2-oxo-3-(3-oxobutyl)pyrrolidin-1-yl]acetate
CID 54116747
3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 15699124
ethyl 1-(2-ethoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate
CID 85231054
ethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 702966
ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 34175728

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate?
The IUPAC name of ethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate (CID 64592796) is ethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate.
What is the SMILES notation for ethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate?
The canonical SMILES for ethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate is CCOC(=O)CN1C(=O)C2C=CC1C2.
What is the InChIKey of ethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate?
The InChIKey is SPXCKKILRXVIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-14-9(12)6-11-8-4-3-7(5-8)10(11)13/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of ethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate?
ethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate has a molecular weight of 195.22 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-oxo-2-azabicyclo[2.2.1]hept-5-en-2-yl)acetate is sourced from PubChem (CID 64592796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).