ethyl 2-[6-(cyclopentylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate

C18H24N2O5 — CID 5307624

IUPACethyl 2-[6-(cyclopentylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
SMILESCCOC(=O)CN1CC23C=CC(O2)C(C(=O)NC2CCCC2)C3C1=O
InChIInChI=1S/C18H24N2O5/c1-2-24-13(21)9-20-10-18-8-7-12(25-18)14(15(18)17(20)23)16(22)19-11-5-3-4-6-11/h7-8,11-12,14-15H,2-6,9-10H2,1H3,(H,19,22)
InChIKeyTXVIDPAREKJLLS-UHFFFAOYSA-N
MW348.40 g/mol
LogP0.39
Rot. Bonds5

About ethyl 2-[6-(cyclopentylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate

ethyl 2-[6-(cyclopentylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (PubChem CID 5307624) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl 2-[6-(cyclopentylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(cyclopentylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
PubChem CID5307624
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nameethyl 2-[6-(cyclopentylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
SMILESCCOC(=O)CN1CC23C=CC(O2)C(C(=O)NC2CCCC2)C3C1=O
InChIInChI=1S/C18H24N2O5/c1-2-24-13(21)9-20-10-18-8-7-12(25-18)14(15(18)17(20)23)16(22)19-11-5-3-4-6-11/h7-8,11-12,14-15H,2-6,9-10H2,1H3,(H,19,22)
InChIKeyTXVIDPAREKJLLS-UHFFFAOYSA-N
XLogP0.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.39
H-Bond Donors ≤ 51
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 2-[6-(cyclopentylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The IUPAC name of ethyl 2-[6-(cyclopentylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (CID 5307624) is ethyl 2-[6-(cyclopentylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(cyclopentylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-(cyclopentylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate is CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NC2CCCC2)C3C1=O.
What is the InChIKey of ethyl 2-[6-(cyclopentylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The InChIKey is TXVIDPAREKJLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-2-24-13(21)9-20-10-18-8-7-12(25-18)14(15(18)17(20)23)16(22)19-11-5-3-4-6-11/h7-8,11-12,14-15H,2-6,9-10H2,1H3,(H,19,22).
What are the key properties of ethyl 2-[6-(cyclopentylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
ethyl 2-[6-(cyclopentylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate has a molecular weight of 348.40 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(cyclopentylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate is sourced from PubChem (CID 5307624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).