[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] (E)-but-2-enoate

C16H18N2O6 — CID 16521570

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)NC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C16H18N2O6/c1-2-5-15(20)23-10-14(19)18-16(21)17-8-11-9-22-12-6-3-4-7-13(12)24-11/h2-7,11H,8-10H2,1H3,(H2,17,18,19,21)/b5-2+
InChIKeyZQVYVBRWTCBKLL-GORDUTHDSA-N
MW334.33 g/mol
LogP0.77
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] (E)-but-2-enoate

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] (E)-but-2-enoate (PubChem CID 16521570) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] (E)-but-2-enoate
PubChem CID16521570
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)NC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C16H18N2O6/c1-2-5-15(20)23-10-14(19)18-16(21)17-8-11-9-22-12-6-3-4-7-13(12)24-11/h2-7,11H,8-10H2,1H3,(H2,17,18,19,21)/b5-2+
InChIKeyZQVYVBRWTCBKLL-GORDUTHDSA-N
XLogP0.77
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7434232
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-chlorobenzoate
CID 16539847
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 16523226
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 16500433
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] naphthalene-1-carboxylate
CID 16527833
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7434280
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7433298
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
CID 51680372
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-methylbenzoate
CID 7560338
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914844
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 18171281

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] (E)-but-2-enoate (CID 16521570) is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)NC(=O)NCC1COc2ccccc2O1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is ZQVYVBRWTCBKLL-GORDUTHDSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-2-5-15(20)23-10-14(19)18-16(21)17-8-11-9-22-12-6-3-4-7-13(12)24-11/h2-7,11H,8-10H2,1H3,(H2,17,18,19,21)/b5-2+.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] (E)-but-2-enoate?
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 334.33 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 16521570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).