[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate

C14H14N2O6 — CID 2628699

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N2O6/c1-2-5-15-14(19)16-12(17)7-20-13(18)9-3-4-10-11(6-9)22-8-21-10/h2-4,6H,1,5,7-8H2,(H2,15,16,17,19)
InChIKeyKKPWNJGXSSQNCL-UHFFFAOYSA-N
MW306.27 g/mol
LogP0.58
Rot. Bonds5

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2628699) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2628699
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H14N2O6/c1-2-5-15-14(19)16-12(17)7-20-13(18)9-3-4-10-11(6-9)22-8-21-10/h2-4,6H,1,5,7-8H2,(H2,15,16,17,19)
InChIKeyKKPWNJGXSSQNCL-UHFFFAOYSA-N
XLogP0.58
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate
CID 2628667
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-chlorobenzoate
CID 2628119
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556576
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 35153993
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] thiophene-3-carboxylate
CID 30402187
[2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556623
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2356453
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2635010

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate (CID 2628699) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate is C=CCNC(=O)NC(=O)COC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is KKPWNJGXSSQNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6/c1-2-5-15-14(19)16-12(17)7-20-13(18)9-3-4-10-11(6-9)22-8-21-10/h2-4,6H,1,5,7-8H2,(H2,15,16,17,19).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 306.27 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2628699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).