propan-2-yl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C20H23NO4 — CID 3154610

IUPACpropan-2-yl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCc1ccc(N2CC34C=CC(O3)C(C(=O)OC(C)C)C4C2=O)cc1
InChIInChI=1S/C20H23NO4/c1-4-13-5-7-14(8-6-13)21-11-20-10-9-15(25-20)16(17(20)18(21)22)19(23)24-12(2)3/h5-10,12,15-17H,4,11H2,1-3H3
InChIKeyGCTKWLFVHKUVMD-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.49
Rot. Bonds4

About propan-2-yl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

propan-2-yl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 3154610) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is propan-2-yl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID3154610
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namepropan-2-yl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCc1ccc(N2CC34C=CC(O3)C(C(=O)OC(C)C)C4C2=O)cc1
InChIInChI=1S/C20H23NO4/c1-4-13-5-7-14(8-6-13)21-11-20-10-9-15(25-20)16(17(20)18(21)22)19(23)24-12(2)3/h5-10,12,15-17H,4,11H2,1-3H3
InChIKeyGCTKWLFVHKUVMD-UHFFFAOYSA-N
XLogP2.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of propan-2-yl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 3154610) is propan-2-yl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for propan-2-yl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for propan-2-yl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCc1ccc(N2CC34C=CC(O3)C(C(=O)OC(C)C)C4C2=O)cc1.
What is the InChIKey of propan-2-yl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is GCTKWLFVHKUVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-4-13-5-7-14(8-6-13)21-11-20-10-9-15(25-20)16(17(20)18(21)22)19(23)24-12(2)3/h5-10,12,15-17H,4,11H2,1-3H3.
What are the key properties of propan-2-yl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
propan-2-yl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 3154610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).