[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C12H12N2O6 — CID 4830645

IUPAC[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESNC(=O)NC(=O)COC(=O)C1COc2ccccc2O1
InChIInChI=1S/C12H12N2O6/c13-12(17)14-10(15)6-19-11(16)9-5-18-7-3-1-2-4-8(7)20-9/h1-4,9H,5-6H2,(H3,13,14,15,17)
InChIKeyZFDWWEMYILWACS-UHFFFAOYSA-N
MW280.24 g/mol
LogP-0.44
Rot. Bonds3

About [2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 4830645) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID4830645
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESNC(=O)NC(=O)COC(=O)C1COc2ccccc2O1
InChIInChI=1S/C12H12N2O6/c13-12(17)14-10(15)6-19-11(16)9-5-18-7-3-1-2-4-8(7)20-9/h1-4,9H,5-6H2,(H3,13,14,15,17)
InChIKeyZFDWWEMYILWACS-UHFFFAOYSA-N
XLogP-0.44
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861691
[2-(cyclopropylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7918950
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614496
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7992338
[2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4676476
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4854546
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
[2-(cyclohexylamino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2431152
[2-(2-acetylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614598
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 71823102
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406879

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 4830645) is [2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is NC(=O)NC(=O)COC(=O)C1COc2ccccc2O1.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is ZFDWWEMYILWACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c13-12(17)14-10(15)6-19-11(16)9-5-18-7-3-1-2-4-8(7)20-9/h1-4,9H,5-6H2,(H3,13,14,15,17).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 280.24 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 4830645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).