ethyl 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]morpholine-2-carboxylate

C22H26N2O6 — CID 166213267

IUPACethyl 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]morpholine-2-carboxylate
SMILESCCOC(=O)C1CN(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)CCO1
InChIInChI=1S/C22H26N2O6/c1-4-27-22(26)21-12-23(7-8-28-21)11-18(25)17-9-14(2)24(15(17)3)16-5-6-19-20(10-16)30-13-29-19/h5-6,9-10,21H,4,7-8,11-13H2,1-3H3
InChIKeyHHRPGSMLAQIAAE-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.27
Rot. Bonds6

About ethyl 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]morpholine-2-carboxylate

ethyl 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]morpholine-2-carboxylate (PubChem CID 166213267) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]morpholine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]morpholine-2-carboxylate
PubChem CID166213267
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Nameethyl 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]morpholine-2-carboxylate
SMILESCCOC(=O)C1CN(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)CCO1
InChIInChI=1S/C22H26N2O6/c1-4-27-22(26)21-12-23(7-8-28-21)11-18(25)17-9-14(2)24(15(17)3)16-5-6-19-20(10-16)30-13-29-19/h5-6,9-10,21H,4,7-8,11-13H2,1-3H3
InChIKeyHHRPGSMLAQIAAE-UHFFFAOYSA-N
XLogP2.27
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze ethyl 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]morpholine-2-carboxylate with MolForge

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 18093839
1-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9443427
methyl 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 26299016
N-[1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide
CID 55849913
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 42002200
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ium-1-ylethanone
CID 9274871
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethoxyphenyl)acetate
CID 16506941
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 18204796
(5S)-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 2604883
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51518206
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2103595
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2103596

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]morpholine-2-carboxylate?
The IUPAC name of ethyl 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]morpholine-2-carboxylate (CID 166213267) is ethyl 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]morpholine-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]morpholine-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]morpholine-2-carboxylate is CCOC(=O)C1CN(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)CCO1.
What is the InChIKey of ethyl 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]morpholine-2-carboxylate?
The InChIKey is HHRPGSMLAQIAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-4-27-22(26)21-12-23(7-8-28-21)11-18(25)17-9-14(2)24(15(17)3)16-5-6-19-20(10-16)30-13-29-19/h5-6,9-10,21H,4,7-8,11-13H2,1-3H3.
What are the key properties of ethyl 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]morpholine-2-carboxylate?
ethyl 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]morpholine-2-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]morpholine-2-carboxylate is sourced from PubChem (CID 166213267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).