ethyl 2-[6-(1,3-benzodioxol-5-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate

C20H20N2O7 — CID 5309056

IUPACethyl 2-[6-(1,3-benzodioxol-5-ylcarbamoyl)-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)Nc2ccc4c(c2)OCO4)C3C1=O
InChIInChI=1S/C20H20N2O7/c1-2-26-15(23)8-22-9-20-6-5-13(29-20)16(17(20)19(22)25)18(24)21-11-3-4-12-14(7-11)28-10-27-12/h3-7,13,16-17H,2,8-10H2,1H3,(H,21,24)
InChIKeyZHNHHNKECZYWOL-UHFFFAOYSA-N
MW400.39 g/mol
LogP0.70
Rot. Bonds5

About ethyl 2-[6-(1,3-benzodioxol-5-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate

ethyl 2-[6-(1,3-benzodioxol-5-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (PubChem CID 5309056) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is ethyl 2-[6-(1,3-benzodioxol-5-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(1,3-benzodioxol-5-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
PubChem CID5309056
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Nameethyl 2-[6-(1,3-benzodioxol-5-ylcarbamoyl)-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)Nc2ccc4c(c2)OCO4)C3C1=O
InChIInChI=1S/C20H20N2O7/c1-2-26-15(23)8-22-9-20-6-5-13(29-20)16(17(20)19(22)25)18(24)21-11-3-4-12-14(7-11)28-10-27-12/h3-7,13,16-17H,2,8-10H2,1H3,(H,21,24)
InChIKeyZHNHHNKECZYWOL-UHFFFAOYSA-N
XLogP0.70
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[6-(1,3-benzodioxol-5-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate with MolForge

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Related Compounds

Ethyl 2-[6-[(2,5-dimethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5307882
Ethyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5308172
N-(1,3-benzodioxol-5-yl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 2943164
N-1,3-benzodioxol-5-yl-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 3238781
2-methylpropyl 5-(N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)carbamoyl)-3-hydroxypyrr olidinecarboxylate
CID 24207945
[2-[(3,4-Diethoxyphenyl)amino]-2-oxidanylidene-ethyl] 3-[1,3-bis(oxidanylidene)-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 25162354
Ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate
CID 5307458
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2997681
Ethyl 2-[6-[(2,4-dimethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5307479
N~2~-{[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]carbonyl}-N-cyclopentyl-L-leucinamide
CID 17577935
Isoindole-1,3(1H,3H)-dione, 3a,4,7,7a-tetrahydro-4,7-epoxy-2-(3,4-methylenedioxyphenyl)-4,7-dimethyl-
CID 612408
Methyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]-3-methylbutanoate
CID 5307903

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(1,3-benzodioxol-5-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The IUPAC name of ethyl 2-[6-(1,3-benzodioxol-5-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (CID 5309056) is ethyl 2-[6-(1,3-benzodioxol-5-ylcarbamoyl)-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-(1,3-benzodioxol-5-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-(1,3-benzodioxol-5-ylcarbamoyl)-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)Nc2ccc4c(c2)OCO4)C3C1=O.
What is the InChIKey of ethyl 2-[6-(1,3-benzodioxol-5-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The InChIKey is ZHNHHNKECZYWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-2-26-15(23)8-22-9-20-6-5-13(29-20)16(17(20)19(22)25)18(24)21-11-3-4-12-14(7-11)28-10-27-12/h3-7,13,16-17H,2,8-10H2,1H3,(H,21,24).
What are the key properties of ethyl 2-[6-(1,3-benzodioxol-5-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
ethyl 2-[6-(1,3-benzodioxol-5-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate has a molecular weight of 400.39 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(1,3-benzodioxol-5-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate is sourced from PubChem (CID 5309056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).