ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate

C19H22N2O6 — CID 17228688

IUPACethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1
InChIInChI=1S/C19H22N2O6/c1-2-25-19(24)12-5-7-20(8-6-12)14-10-17(22)21(18(14)23)13-3-4-15-16(9-13)27-11-26-15/h3-4,9,12,14H,2,5-8,10-11H2,1H3
InChIKeyVAKBEEXNGUPAND-UHFFFAOYSA-N
MW374.39 g/mol
LogP1.32
Rot. Bonds4

About ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate

ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate (PubChem CID 17228688) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
PubChem CID17228688
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Nameethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1
InChIInChI=1S/C19H22N2O6/c1-2-25-19(24)12-5-7-20(8-6-12)14-10-17(22)21(18(14)23)13-3-4-15-16(9-13)27-11-26-15/h3-4,9,12,14H,2,5-8,10-11H2,1H3
InChIKeyVAKBEEXNGUPAND-UHFFFAOYSA-N
XLogP1.32
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17228689
ethyl 1-[1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17035917
(3R)-1-(1,3-benzodioxol-5-yl)-3-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrrolidine-2,5-dione
CID 7332545
ethyl 1-[(3S)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 27777482
(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-methylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 27523171
ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 6550392
ethyl 1-[1-(2-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17198291
ethyl 1-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 3148451
ethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 29158058
ethyl 1-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17190530
dimethyl 5-[(3S)-3-(4-ethoxycarbonylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
CID 29101446
(3R)-1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 7126435

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate (CID 17228688) is ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1.
What is the InChIKey of ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
The InChIKey is VAKBEEXNGUPAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-2-25-19(24)12-5-7-20(8-6-12)14-10-17(22)21(18(14)23)13-3-4-15-16(9-13)27-11-26-15/h3-4,9,12,14H,2,5-8,10-11H2,1H3.
What are the key properties of ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate?
ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 17228688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).