[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C15H15NO6 — CID 3911564

IUPAC[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(OCC(=O)N1CCCC1=O)C1COc2ccccc2O1
InChIInChI=1S/C15H15NO6/c17-13-6-3-7-16(13)14(18)9-21-15(19)12-8-20-10-4-1-2-5-11(10)22-12/h1-2,4-5,12H,3,6-9H2
InChIKeyIOBVONDFDWSTJR-UHFFFAOYSA-N
MW305.29 g/mol
LogP0.52
Rot. Bonds3

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 3911564) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID3911564
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(OCC(=O)N1CCCC1=O)C1COc2ccccc2O1
InChIInChI=1S/C15H15NO6/c17-13-6-3-7-16(13)14(18)9-21-15(19)12-8-20-10-4-1-2-5-11(10)22-12/h1-2,4-5,12H,3,6-9H2
InChIKeyIOBVONDFDWSTJR-UHFFFAOYSA-N
XLogP0.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 138621471
2-(Isopropyl(methyl)amino)ethyl 2,3-dihydrobenzo[b][1,4]dioxine-2-carboxylate hydrochloride
CID 2893826
ethyl N-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)glycinate
CID 3756954
1-(2,3-Dihydro-1,4-benzodioxin-2-ylcarbonyl)piperidine
CID 3125219
1-(2,3-Dihydro-benzo[1,4]dioxine-2-carbonyl)-piperidine-4-carboxylic acid ethyl ester
CID 3151131
2,3-Dihydro-1,4-benzodioxin-3-yl(morpholin-4-yl)methanone
CID 2867174
2,3-Dihydro-1,4-benzodioxin-3-yl(pyrrolidin-1-yl)methanone
CID 2891337
2-(2,3-Dihydro-1,4-benzodioxine-3-carbonylamino)ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 3145410
Ethyl 1-[2-[2-(2-methoxyphenoxy)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 2997657
(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-(2-methyl-piperidin-1-yl)-methanone
CID 3156987
2-(Cyclohexylamino)-2-oxoethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 4008481
1-[4-(2,3-Dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 24981019

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 3911564) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(OCC(=O)N1CCCC1=O)C1COc2ccccc2O1.
What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is IOBVONDFDWSTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6/c17-13-6-3-7-16(13)14(18)9-21-15(19)12-8-20-10-4-1-2-5-11(10)22-12/h1-2,4-5,12H,3,6-9H2.
What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 305.29 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 3911564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).