8-ethyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

C14H17NO3 — CID 87332256

IUPAC8-ethyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESC=CCN1C(=O)C2C3CC(C2C1=O)C1(CC)OC31
InChIInChI=1S/C14H17NO3/c1-3-5-15-12(16)9-7-6-8(10(9)13(15)17)14(4-2)11(7)18-14/h3,7-11H,1,4-6H2,2H3
InChIKeyPSBFAPSVMQQORA-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.97
Rot. Bonds3

About 8-ethyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

8-ethyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (PubChem CID 87332256) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 8-ethyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.

Molecular Properties

Compound Name8-ethyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
PubChem CID87332256
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name8-ethyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESC=CCN1C(=O)C2C3CC(C2C1=O)C1(CC)OC31
InChIInChI=1S/C14H17NO3/c1-3-5-15-12(16)9-7-6-8(10(9)13(15)17)14(4-2)11(7)18-14/h3,7-11H,1,4-6H2,2H3
InChIKeyPSBFAPSVMQQORA-UHFFFAOYSA-N
XLogP0.97
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 87332392
(3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 11905393
1a-pentyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione
CID 87332200
2-propan-2-yl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 87332236
11-[tert-butyl(dimethyl)silyl]-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 87332317
11-pentyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 87332232
2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13184973
(3R)-3-methyl-1-prop-2-enylpyrrolidine-2,5-dione
CID 15757783
(3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 691934
5-methyl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 67961738
1,3-bis(prop-2-enyl)-1,3-diazetidine-2,4-dione
CID 15620660
5,5-diethyl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 24186

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The IUPAC name of 8-ethyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (CID 87332256) is 8-ethyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.
What is the SMILES notation for 8-ethyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The canonical SMILES for 8-ethyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is C=CCN1C(=O)C2C3CC(C2C1=O)C1(CC)OC31.
What is the InChIKey of 8-ethyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The InChIKey is PSBFAPSVMQQORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-5-15-12(16)9-7-6-8(10(9)13(15)17)14(4-2)11(7)18-14/h3,7-11H,1,4-6H2,2H3.
What are the key properties of 8-ethyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
8-ethyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione has a molecular weight of 247.29 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is sourced from PubChem (CID 87332256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).