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

C21H25NO4 — CID 5158719

IUPAC2-methylpropyl 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCc1ccccc1N1CC23C=CC(O2)C(C(=O)OCC(C)C)C3C1=O
InChIInChI=1S/C21H25NO4/c1-4-14-7-5-6-8-15(14)22-12-21-10-9-16(26-21)17(18(21)19(22)23)20(24)25-11-13(2)3/h5-10,13,16-18H,4,11-12H2,1-3H3
InChIKeyJLKVLMZGGJSAFO-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.73
Rot. Bonds5

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

2-methylpropyl 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 5158719) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-methylpropyl 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID5158719
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name2-methylpropyl 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCc1ccccc1N1CC23C=CC(O2)C(C(=O)OCC(C)C)C3C1=O
InChIInChI=1S/C21H25NO4/c1-4-14-7-5-6-8-15(14)22-12-21-10-9-16(26-21)17(18(21)19(22)23)20(24)25-11-13(2)3/h5-10,13,16-18H,4,11-12H2,1-3H3
InChIKeyJLKVLMZGGJSAFO-UHFFFAOYSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.73
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 2-methylpropyl 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of 2-methylpropyl 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 5158719) is 2-methylpropyl 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for 2-methylpropyl 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCc1ccccc1N1CC23C=CC(O2)C(C(=O)OCC(C)C)C3C1=O.
What is the InChIKey of 2-methylpropyl 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is JLKVLMZGGJSAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-14-7-5-6-8-15(14)22-12-21-10-9-16(26-21)17(18(21)19(22)23)20(24)25-11-13(2)3/h5-10,13,16-18H,4,11-12H2,1-3H3.
What are the key properties of 2-methylpropyl 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
2-methylpropyl 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 5158719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).