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

C14H17NO5 — CID 4676476

IUPAC[2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCCCNC(=O)COC(=O)C1COc2ccccc2O1
InChIInChI=1S/C14H17NO5/c1-2-7-15-13(16)9-19-14(17)12-8-18-10-5-3-4-6-11(10)20-12/h3-6,12H,2,7-9H2,1H3,(H,15,16)
InChIKeyOQWYDACTVJYBRF-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.90
Rot. Bonds5

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

[2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 4676476) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID4676476
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name[2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCCCNC(=O)COC(=O)C1COc2ccccc2O1
InChIInChI=1S/C14H17NO5/c1-2-7-15-13(16)9-19-14(17)12-8-18-10-5-3-4-6-11(10)20-12/h3-6,12H,2,7-9H2,1H3,(H,15,16)
InChIKeyOQWYDACTVJYBRF-UHFFFAOYSA-N
XLogP0.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861691
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7992338
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2120588
[2-(2,6-diethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317731
[2-(cyclopropylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7918950
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861631
[2-(4-ethylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614861
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614754
[2-(1-adamantylmethylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861632
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861431

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 4676476) is [2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is CCCNC(=O)COC(=O)C1COc2ccccc2O1.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is OQWYDACTVJYBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-2-7-15-13(16)9-19-14(17)12-8-18-10-5-3-4-6-11(10)20-12/h3-6,12H,2,7-9H2,1H3,(H,15,16).
What are the key properties of [2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 279.29 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 4676476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).