ethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate

C8H11NO4 — CID 98091603

IUPACethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate
SMILESCCOC(=O)N1C[C@@H]2C=C[C@@H]1OO2
InChIInChI=1S/C8H11NO4/c1-2-11-8(10)9-5-6-3-4-7(9)13-12-6/h3-4,6-7H,2,5H2,1H3/t6-,7-/m0/s1
InChIKeyUJQNGGGFJPMVCS-BQBZGAKWSA-N
MW185.18 g/mol
LogP0.67
Rot. Bonds1

About ethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate

ethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate (PubChem CID 98091603) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is ethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate
PubChem CID98091603
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Nameethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate
SMILESCCOC(=O)N1C[C@@H]2C=C[C@@H]1OO2
InChIInChI=1S/C8H11NO4/c1-2-11-8(10)9-5-6-3-4-7(9)13-12-6/h3-4,6-7H,2,5H2,1H3/t6-,7-/m0/s1
InChIKeyUJQNGGGFJPMVCS-BQBZGAKWSA-N
XLogP0.67
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-methylaziridine-1-carboxylate
CID 129364107
ethyl 2,3,5-trimethylpiperidine-1-carboxylate
CID 114597475
diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate
CID 15130485
ethyl 5-carbamoyl-2-methylpiperidine-1-carboxylate
CID 61067923
ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11062780
3-O-ethyl 1-O-prop-2-enyl (6S)-4-hydroxy-6-methylpiperidine-1,3-dicarboxylate
CID 86592536
1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid
CID 131424901
ethyl 2-pentylaziridine-1-carboxylate
CID 86053424
ethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 14337385
ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 177435387
ethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate
CID 101019374
ethyl (1S,4S,5R,6R,7R)-4,5-dihydroxy-7-(hydroxymethyl)-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 177459992

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate?
The IUPAC name of ethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate (CID 98091603) is ethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate.
What is the SMILES notation for ethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate?
The canonical SMILES for ethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate is CCOC(=O)N1C[C@@H]2C=C[C@@H]1OO2.
What is the InChIKey of ethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate?
The InChIKey is UJQNGGGFJPMVCS-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H11NO4/c1-2-11-8(10)9-5-6-3-4-7(9)13-12-6/h3-4,6-7H,2,5H2,1H3/t6-,7-/m0/s1.
What are the key properties of ethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate?
ethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate has a molecular weight of 185.18 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate is sourced from PubChem (CID 98091603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).