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

C19H21NO4 — CID 653301

IUPACethyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)C1C2C=CC3(CN(CCc4ccccc4)C(=O)C13)O2
InChIInChI=1S/C19H21NO4/c1-2-23-18(22)15-14-8-10-19(24-14)12-20(17(21)16(15)19)11-9-13-6-4-3-5-7-13/h3-8,10,14-16H,2,9,11-12H2,1H3
InChIKeyRPEILDMSBKWTGO-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.57
Rot. Bonds5

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

ethyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 653301) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID653301
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nameethyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)C1C2C=CC3(CN(CCc4ccccc4)C(=O)C13)O2
InChIInChI=1S/C19H21NO4/c1-2-23-18(22)15-14-8-10-19(24-14)12-20(17(21)16(15)19)11-9-13-6-4-3-5-7-13/h3-8,10,14-16H,2,9,11-12H2,1H3
InChIKeyRPEILDMSBKWTGO-UHFFFAOYSA-N
XLogP1.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.57
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 ethyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of ethyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 653301) is ethyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCOC(=O)C1C2C=CC3(CN(CCc4ccccc4)C(=O)C13)O2.
What is the InChIKey of ethyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is RPEILDMSBKWTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-23-18(22)15-14-8-10-19(24-14)12-20(17(21)16(15)19)11-9-13-6-4-3-5-7-13/h3-8,10,14-16H,2,9,11-12H2,1H3.
What are the key properties of ethyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
ethyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 653301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).