ethyl 1-[[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate

C21H23N3O7 — CID 75555753

IUPACethyl 1-[[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C=C2C(=O)NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1
InChIInChI=1S/C21H23N3O7/c1-2-29-20(27)14-5-7-23(8-6-14)11-15-18(25)22-21(28)24(19(15)26)10-13-3-4-16-17(9-13)31-12-30-16/h3-4,9,11,14H,2,5-8,10,12H2,1H3,(H,22,25,28)
InChIKeyIEMHVAVYGSUDRD-UHFFFAOYSA-N
MW429.43 g/mol
LogP1.15
Rot. Bonds5

About ethyl 1-[[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate

ethyl 1-[[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate (PubChem CID 75555753) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is ethyl 1-[[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate
PubChem CID75555753
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Nameethyl 1-[[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C=C2C(=O)NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1
InChIInChI=1S/C21H23N3O7/c1-2-29-20(27)14-5-7-23(8-6-14)11-15-18(25)22-21(28)24(19(15)26)10-13-3-4-16-17(9-13)31-12-30-16/h3-4,9,11,14H,2,5-8,10,12H2,1H3,(H,22,25,28)
InChIKeyIEMHVAVYGSUDRD-UHFFFAOYSA-N
XLogP1.15
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-[(4S)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]piperidine-4-carboxylate
CID 29140144
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 2178157
1-(1,3-benzodioxol-5-ylmethyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 75572482
ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154741
5-(1,3-benzodioxol-5-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 1356679
3-(1,3-benzodioxol-5-ylmethyl)-5-methylideneimidazolidine-2,4-dione
CID 89140746
ethyl 1-[3-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-cyano-1,4-dimethyl-6-oxo-2-pyridinyl]piperidine-4-carboxylate
CID 6315491
methyl 2-[3-[(E)-[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 126203881
ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 46001301
ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
CID 23995673
ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17228688

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate (CID 75555753) is ethyl 1-[[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C=C2C(=O)NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1.
What is the InChIKey of ethyl 1-[[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate?
The InChIKey is IEMHVAVYGSUDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7/c1-2-29-20(27)14-5-7-23(8-6-14)11-15-18(25)22-21(28)24(19(15)26)10-13-3-4-16-17(9-13)31-12-30-16/h3-4,9,11,14H,2,5-8,10,12H2,1H3,(H,22,25,28).
What are the key properties of ethyl 1-[[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate?
ethyl 1-[[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate has a molecular weight of 429.43 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 75555753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).