ethyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C20H23NO5 — CID 5389700

IUPACethyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)C1[C@H]2C(=O)N(C(C)c3ccc(OC)cc3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C20H23NO5/c1-4-25-19(23)16-15-9-10-20(26-15)11-21(18(22)17(16)20)12(2)13-5-7-14(24-3)8-6-13/h5-10,12,15-17H,4,11H2,1-3H3/t12?,15-,16?,17+,20-/m1/s1
InChIKeyJDRAQFXCNZIIPO-PXVIFWBJSA-N
MW357.41 g/mol
LogP2.10
Rot. Bonds5

About ethyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

ethyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 5389700) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID5389700
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Nameethyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)C1[C@H]2C(=O)N(C(C)c3ccc(OC)cc3)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C20H23NO5/c1-4-25-19(23)16-15-9-10-20(26-15)11-21(18(22)17(16)20)12(2)13-5-7-14(24-3)8-6-13/h5-10,12,15-17H,4,11H2,1-3H3/t12?,15-,16?,17+,20-/m1/s1
InChIKeyJDRAQFXCNZIIPO-PXVIFWBJSA-N
XLogP2.10
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of ethyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 5389700) is ethyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for ethyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for ethyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCOC(=O)C1[C@H]2C(=O)N(C(C)c3ccc(OC)cc3)C[C@]23C=C[C@H]1O3.
What is the InChIKey of ethyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is JDRAQFXCNZIIPO-PXVIFWBJSA-N. The full InChI is InChI=1S/C20H23NO5/c1-4-25-19(23)16-15-9-10-20(26-15)11-21(18(22)17(16)20)12(2)13-5-7-14(24-3)8-6-13/h5-10,12,15-17H,4,11H2,1-3H3/t12?,15-,16?,17+,20-/m1/s1.
What are the key properties of ethyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
ethyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 5389700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).