ethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

C14H23NO4 — CID 14337385

IUPACethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)N1CC2C=CC1C(OCC)(OCC)C2
InChIInChI=1S/C14H23NO4/c1-4-17-13(16)15-10-11-7-8-12(15)14(9-11,18-5-2)19-6-3/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyRSALWTZXOVQJSG-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.17
Rot. Bonds5

About ethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

ethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 14337385) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID14337385
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nameethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)N1CC2C=CC1C(OCC)(OCC)C2
InChIInChI=1S/C14H23NO4/c1-4-17-13(16)15-10-11-7-8-12(15)14(9-11,18-5-2)19-6-3/h7-8,11-12H,4-6,9-10H2,1-3H3
InChIKeyRSALWTZXOVQJSG-UHFFFAOYSA-N
XLogP2.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,2R)-12-oxa-3-azatetracyclo[4.4.3.22,5.01,6]pentadeca-7,9,14-triene-3-carboxylate
CID 101019374
ethyl (2R)-2-methylaziridine-1-carboxylate
CID 129364107
ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 177435387
ethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate
CID 98091603
ethyl 2,3,5-trimethylpiperidine-1-carboxylate
CID 114597475
ethyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 130543565
ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11062780
(2-ethoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-oxophosphanium
CID 135041748
ethyl 2-pentylaziridine-1-carboxylate
CID 86053424
1-ethoxycarbonyl-3-hydroxypyrrolidine-2-carboxylic acid
CID 131424901
ethyl 2-methyl-4-oxopyrrolidine-1-carboxylate
CID 84820035
diethyl 2,6-dimethylpiperazine-1,4-dicarboxylate
CID 121013120

Frequently Asked Questions

What is the IUPAC name of ethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of ethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 14337385) is ethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for ethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is CCOC(=O)N1CC2C=CC1C(OCC)(OCC)C2.
What is the InChIKey of ethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is RSALWTZXOVQJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-4-17-13(16)15-10-11-7-8-12(15)14(9-11,18-5-2)19-6-3/h7-8,11-12H,4-6,9-10H2,1-3H3.
What are the key properties of ethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
ethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 14337385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).